Application – Page 187

Tetramethylthiuram monosulfide

Published by BDMAEE on 2024-05-29 | Permalink

Structural formula of tetramethylthiuram monosulfide

Structural formula

Business number	02CN
Molecular formula	C6H12N2S3
Molecular weight	208.37
label	Tetramethylthiodicarbonamide, Tetramethylthiuram monosulfide, Rubber accelerator TMTM, Accelerator TMTM, Bisdimethylsulfide, Bis(dimethylthioamide) sulfide, 4-methyl-thio-2 carbon 2 amide, 4-dimethyl sulfide thiuram, Rubber accelerator TMTM, PromoterTMTM, Pair of dimethyl sulfide, Sulfide Bis (2-methylthio amide), accelerator, Catalysts and auxiliaries

Numbering system

CAS number:97-74-5

MDL number:MFCD00014870

EINECS number:202-605-7

RTECS number:WQ1750000

BRN number:1775650

PubChem number:24880353

Physical property data

1. Properties: yellow powder or granules

2. Relative density (g/mL, 25℃): 1.39-1.40

3. Relative vapor density (g/mL , air=1): Not determined

4. Melting point (ºC): 110

5. Boiling point (ºC, normal pressure): Not determined

6 . Boiling point (ºC, kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 156

9. Ratio Optical rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

p>

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC ): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble Soluble in water, gasoline, ethanol, benzene, acetone, chloroform.

Toxicological data

Acute toxicity: intraperitoneal – rat LD50: 383 mg/kg; oral – mouse LD50: 818 mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 59.86

2. Molar volume (cm³/mol): 166.0

3. Isotonic specific volume (90.2K ): 465.9

4. Surface tension (dyne/cm): 62.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 23.73

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 96

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 147

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Soluble in benzene, acetone, dichloroethane, carbon disulfide, toluene, chloroform, slightly soluble in ethanol and ether, insoluble in gasoline and water. Odorless, tasteless and non-toxic. Storage stable.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Add tetramethylthiuram disulfide (accelerator TMTD) and sodium cyanide to the reaction kettle, then add water and ethanol, and raise the temperature to 40-50°C with stirring to carry out desulfurization reaction. After the reaction is complete, cool down and let stand for stratification. After the oil layer is washed with water, separated and dehydrated, the finished product is obtained.

Purpose

Used as vulcanization accelerator for natural rubber and synthetic rubber.

2-Chloropropane

Published by BDMAEE on 2024-05-29 | Permalink

2-Chloropropane Structural Formula

Structural formula

Business number	01JE
Molecular formula	C3H7Cl
Molecular weight	78
label	Isopropyl chloride, Aliphatic halogenated derivatives

Numbering system

CAS number:75-29-6

MDL number:MFCD00000867

EINECS number:200-858-8

RTECS number:TX4410000

BRN number:1730782

PubChem number:24845308

Physical property data

1. Properties: colorless transparent liquid ^[1]

2. Melting point (ºC): – 117.2^[2]

3. Boiling point (ºC): 35.7^[3]

4. Relative density (water = 1): 0.86 (20ºC) ^[4]

5. Relative vapor density (air=1): 2.71^[5]

6. Saturated vapor pressure (kPa): 68.7 (25.5ºC) ^[6]

7. Heat of combustion (KJ/mol): -2014.8^{[ 7]}

8. Critical temperature (ºC): 212^[8]

9. Critical pressure (MPa): 4.72^[9]

10. Octanol/water partition coefficient: 1.9^[10]

11. Flash point (ºC): -32 (CC)^[11]

12. Ignition temperature (ºC): 593^[12]

13 . Explosion upper limit (%): 10.7^[13]

14. Explosion lower limit (%): 2.8^[14]

15. Solubility: Slightly soluble in water, soluble in methanol, ether and benzene. ^[15]

16. Volume expansion coefficient (K^-1, 20ºC): 0.001591

17. Critical density ( g·cm^-3): 0.325

18. Critical volume (cm³·mol^-1): 242

19. Critical compression factor: 0.527

20. Eccentricity factor: 0.224

21. Heat of evaporation (KJ/mol, b.p.): 26.29

22. Heat of fusion (KJ/kg): 94.12

23. Heat of formation (KJ/mol, 25ºC, liquid): 164.1

24. Heat of combustion (KJ /mol, 25ºC, liquid): 2018.04

25. Lennard-Jones parameter (A): 8.399

26. Lennard-Jones parameter (K): 206.4

27.Solubility parameter (J·cm^-3)^0.5：16.455

28.van der Waals area (cm²·mol^-1): 6.610×10⁹

29. van der Waals volume (cm³·mol^-1): 45.740

30. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -172.1

31. Liquid phase standard hot melt (J·mol^-1·K^-1): 133.7

32. Gas phase Standard claimed heat (enthalpy) (kJ·mol^-1): -144.8

33. Gas phase standard entropy (J·mol^-1·K ^-1): 306.05

34. Gas phase standard free energy of formation (kJ·mol^-1): -61.3

35. Gas phase standard hot melt (J·mol^-1·K^-1): 87.56

Toxicological data

1. Acute toxicity Rat caliber LD50: 5mg/kg; Rat inhalation LC50: 120mg/m3; Mouse caliber LD50: 1300mg/kg; Mouse inhalation LCLO: 119mg/m3;

2. Other multi-dose toxicity data Rat inhalation LC50: 236 gm/m3/30M/1W-I;

3. Teratogenicity Salmonella: 1 gm/plate;

4 , has a strong anesthetic effect and damages the liver and kidneys, but…��The irritation effect on skin and mucous membranes is very light.

5. Acute toxicity^[16]

LD50: 5g/kg (rat Oral); 1300mg/kg (oral in mice)

LC50: 120g/m³ (rat inhalation)

6. Irritation No information available

7. Subacute and chronic toxicity^[17] Rat, Rabbits, mice, guinea pigs and monkeys inhaled 3.21g/m³, 7 hours a day, 5 days a week, 127 times. The animals all survived, with no abnormalities in growth and appearance. Some animals have pathological changes in liver and kidneys.

8. Mutagenicity^[18] Microbial mutagenicity: Salmonella typhimurium 1g/dish.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[19] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm3, the degradation half-life is 17d (theoretical).

Molecular structure data

1. Molar refractive index: 20.75

2. Molar volume (cm³/mol): 89.8

3. Isotonic specific volume (90.2K ): 187.3

4. Surface tension (dyne/cm): 18.9

5. Polarizability (10^-24cm³): 8.22

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 10.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. When burned, toxic gases such as phosgene are generated. It decomposes into propylene and hydrogen chloride at high temperature (about 400°C). Isopropyl alcohol is produced during hydrolysis. Because the chlorine atoms in its structure are very active, they can react with aromatic amines and aliphatic amines, and remove hydrogen chloride to form N-isopropyl aromatic amines and isopropyl aliphatic amines. The chlorine atoms are hydrolyzed to form isopropyl alcohol.

2. Vapor and liquid can irritate skin, eyes and respiratory system. It has an anesthetic effect at high concentrations and can depress the central nervous system. Long-term exposure can cause damage to the liver and kidneys.

3. Stability^[20] Stable

4. Prohibited use Substances^[21] Strong oxidants, strong bases

5. Conditions to avoid contact^{[ 22]} Heating

6. Polymerization hazard^[23] No polymerization

7. Decomposition products^[24] Hydrogen chloride

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. Keep container tightly sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the reaction of propylene and anhydrous hydrogen chloride. Mix dry hydrogen chloride and propylene at a molar ratio of 1:1.2, pass them into a reactor equipped with an activated clay catalyst, react at 120-140°C, and condense the product to obtain 2-chloropropane. The yield is 65%. It can also be obtained by the reaction of isopropyl alcohol and hydrogen chloride in the presence of zinc chloride.

【Preparation method】
　1. Isopropyl alcohol chlorination method

　2. Addition method of propylene and hydrogen chloride

Purpose

1. Organic synthetic raw materials, used to make the pesticide piclochlor and also used as solvents. Used as a solvent for fats and oils and as a special solvent for organic synthesis. It is also used as a raw material for the manufacture of surgical anesthetics and thymol.

2. Used as a solvent and used in the manufacture of isopropylamine. ^[26]

Isobutyric anhydride

Published by BDMAEE on 2024-05-29 | Permalink

isobutyric anhydride structural formula

Structural formula

Business number	02CM
Molecular formula	C8H14O3
Molecular weight	158.19
label	2-Methylpropionic anhydride, isobutyric anhydride, n-butyric anhydride, Isobutyric anhydride, (Iso-c3h7co)2o, 1-Methylpropanoic anhydride, 2-Methylpropanoic acid anhydride, 2-Methyl-propanoicacianhydride, 2-Methylpropanoiccidanhydride, Anhydrideisobutyrique, Isobutryic anhydride, Isobutyric acid anhydride, (CH3)2CHCO2COCH(CH3)2

Numbering system

CAS number:97-72-3

MDL number:MFCD00008913

EINECS number:202-603-6

RTECS number:NQ5550000

BRN number:386267

PubChem number:24881086

Physical property data

1. Properties: Colorless transparent liquid with pungent odor. ^[1]

2. Melting point (℃): -55.9~-52.9^[2]

3. Boiling point ( ℃): 181.5~183^[3]

4. Relative density (water=1): 0.954^[4]

5. Relative vapor density (air=1): 5.45^[5]

6. Saturated vapor pressure (kPa): 3.2 (92.4℃)^[6]

7. Octanol/water partition coefficient: 1.24^[7]

8. Flash point (℃): 59.44^[8]

9. Ignition temperature (℃): 329^[9]

10. Explosion limit (%): 7.7 ^[10]

11. Lower explosion limit (%): 1.09^[11]

12. Solubility: slightly soluble In water, miscible in ethanol and ether. ^[12]

13. Refractive index: 1.406

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be specially Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 40.83

2. Molar volume (cm³/mol): 161.9

3. Isotonic specific volume (90.2K ): 374.9

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 16.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2

2. Number of hydrogen bond donors.��:0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers :None

6. Topological molecule polar surface area 43.4

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 141

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atoms Number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, strong bases, alkalis

3. Avoid contact with air^[16] Humid air

4. Hazards of aggregation^[17] No aggregation

Storage method

Storage Precautions^[18]Stored in a cool, dry and well-ventilated warehouse. The storage temperature should not exceed 37℃. Keep away from fire and heat sources. The packaging must be sealed and protected from moisture. They should be stored separately from oxidants, alkalis, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

Used as an intermediate for synthesizing pesticides and drugs to prepare isobutyrate plasticizers, flavors, and spices. ^[19]

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Urea

Published by BDMAEE on 2024-05-29 | Permalink

Urea structural formula

Structural formula

Business number	018E
Molecular formula	CH4N2O
Molecular weight	60.06
label	carbonamide, urea, carbamide urea, Urea (industrial use), Urea, carbonamide, carbonamide, Aminomethamine, Alpharate, Carbonyldiamide, Carbamide, Ureaphil

Numbering system

CAS number:57-13-6

MDL number:MFCD00008022

EINECS number:200-315-5

RTECS number:YR6250000

BRN number:635724

PubChem number:24900617

Physical property data

1. Character: White, tasteless, odorless crystal or powder

2. Density (g/mL, 25 /4℃): 1.323

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 132.9℃. When heated above the melting point, it decomposes into biuret, chlorine and cyanuric acid.

5. Boiling point (ºC, normal pressure): 383

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: 1.4299

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

p>

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, ethanol and benzene, 1g of this product is soluble in 1ml, 10ml95% ethanol, 1ml95% boiling water Ethanol, 20ml absolute ethanol, 6ml methanol and 2ml glycerin. Slightly soluble in ether, insoluble in chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Moore’s foldEmissivity: 13.78

2. Molar volume (cm³/mol): 49.5

3. Isotonic volume (90.2K): 135.0

4. Surface tension (dyne/cm): 55.3

5. Polarizability (10^-24cm³): 5.46

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 69.1

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 29

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It has certain hygroscopicity and will decompose when heated above the melting point.

Storage method

1. This product should be sealed and stored in a cool, dry place.

Synthesis method

1. Urea is the final product of protein metabolism in mammals. In 1922, industrial production of urea using ammonia and carbon dioxide was realized in Germany. Ammonia reacts with carbon dioxide to form amine carbamate, which is then dehydrated to form urea.

2.Ammonia reacts with carbon dioxide to form ammonium carbamate, which is then dehydrated to form urea.

The purified ammonia and carbon dioxide are mixed and sent to the synthesis tower at a molar ratio of 2.8 to 4.5. The pressure in the tower is 13.8 to 24.6MPa, the temperature is 180 to 200°C, and the reaction material residence time is 25 to 40 minutes to obtain excess ammonia. and urea solution of ammonium carbamate (urea solution). After decompression and cooling, the urea liquid after separating ammonia and ammonium carbamate is evaporated and concentrated to more than 99.5%, and then granulated in a granulation tower to obtain the finished urea.

There are currently 4 popular processes in the world: the CO2 stripping process of Stamicarbon in the Netherlands, and Snam in Italy. Progeti’s NH3 stripping process, Japan’s Mitsui Toyo’s ACES process and Italy’s Monte Edison’s IDR process. Foreign countries have recently successfully developed a new process for high-efficiency combined urea production. This process is a major improvement based on the aqueous solution circulation method. Its scale can be large or small, and it is especially suitable for the technological transformation and production conversion of medium and small nitrogen fertilizer enterprises in my country. Its consumption indicators per ton of urea are almost indistinguishable from those of the above-mentioned advanced processes. The process flow is as follows:

3 .Calcium cyanamide generates cyanamide under the action of sulfuric acid, and then reacts with water to form urea:

After decolorization and recrystallization, the finished product is obtained

Purpose

1. Urea is mainly used as chemical fertilizer. Industrially, it is also used as a raw material for the manufacture of urea-formaldehyde resin, polyurethane, and melamine-formaldehyde resin. It is also widely used in medicine, explosives, tanning, flotation agents, pigments, and dewaxing of petroleum products. When urea is heated to 200°C, it generates solid tripolychloric acid (cyanuric acid). Derivatives of cyanuric acid: trichloroisocyanuric acid, sodium dichloroisocyanurate, tri(2-hydroxyethyl) isocyanurate, tri(allyl)isocyanurate, tri(3,5-di Tert-butyl-4-hydroxybenzyl) isocyanate, triglycidyl isocyanurate, melamine cyanurate complex, etc. have many important applications. The first two are new high-end disinfectants and bleaches. The total production capacity of trichloroisocyanuric acid in the world exceeds 80,000 tons.

2.Test antimony and tin, and determine lead, copper, gallium, phosphorus, iodide, and nitrate.

3.As a non-protein nitrogen source for ruminants, it is added to feed.

4.Used as analytical reagents and stabilizers. Also used in organic synthesis.

5.Used as a solubilizer for liquid detergents. Used in the preparation of toothpaste, it can inhibit the growth of lactobacilli and dissolve the plaque on the tooth surface, thereby acting as an anti-acid and desensitizing agent. Also used in cosmetics. Also used as a reagent for testing antimony and tin. Used to prepare strontium salts, fireworks, etc.

6.Used for moisturizing and moisturizing in cosmetics.

7.It has a brightening effect on chemical polishing of steel and stainless steel, and is used as a corrosion inhibitor in metal pickling. Preparation of palladium activation solution.

Isobutane

Published by BDMAEE on 2024-05-29 | Permalink

isobutane structural formula

Structural formula

Business number	01JD
Molecular formula	C4H10
Molecular weight	58.12
label	2-Methylpropane, Trimethylmethane, Trimethylmethane, 2-Methylpropane, Aliphatic hydrocarbons

Numbering system

CAS number:75-28-5

MDL number:MFCD00008926

EINECS number:200-857-2

RTECS number:TZ4300000

BRN number:1730720

PubChem ID:None

Physical property data

1. Properties: colorless, slightly odorous gas. ^[1]

2. Melting point (℃): -159.6^[2]

3. Boiling point (℃): -11.8^[3]

4. Relative density (water=1): 0.56 (20℃)^[4]

5. Relative vapor density (air=1): 2.01^[5]

6. Saturated vapor pressure (kPa): 304 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2871.1^[7]

8. Critical temperature (℃): 134.69^[8]

9. Critical pressure (MPa): 3.65^[9]

10. Octanol/water partition coefficient :2.76^[10]

11. Flash point (℃): -82.8^[11]

12. Ignition Temperature (℃): 460^[12]

13. Explosion limit (%): 8.5^[13]

14 .Lower explosion limit (%): 1.4^[14]

15. Solubility: Slightly soluble in water, soluble in ether, ethanol, and chloroform. ^[15]

16. Lennard-Jones parameter (A): 5.5342

17. Lennard-Jones parameter (K): 274.84

18. Solubility parameter (J·cm^-3)^0.5: 14.027

19. van der Waals area (cm²·mol^-1): 6.930×10⁹

20. van der Waals volume (cm³ sup>·mol^-1): 47.790

21. Critical volume (cm³·mol^-1): 259

22. Critical density (g·cm^-3): 0.224

23. Critical compression factor: 0.278

24 .Eccentricity factor: 0.177

25. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -2868.2

26. Gas phase standard claim Heat (enthalpy) (kJ·mol^-1): -135.0

27. Gas phase standard entropy (J·mol^-1·K^-1): 295.50

28. Gas phase standard free energy of formation (kJ·mol^-1): -21.4

29. Gas phase standard hot melt (J·mol^-1·K^-1): 96.65

30. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -2848.9

31. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -154.3

32. Liquid phase standard entropy (J·mol^-1·K^-1): 217.94

33. Liquid phase Standard free energy of formation (kJ·mol^-1): -17.8

34. Liquid phase standard hot melt (J·mol^-1·K ^-1)：141.64

Toxicological data

1. Acute toxicity: rat inhalation LC50: 57 pph/15M; mouse inhalation LC50: 1041 gm/m3/2H;

Ecological data

1. EcotoxicityNo information available

2. Biodegradability No information available

3. Non-biodegradability^[16] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, the degradation half-life is 6.9d (theoretical).

4. Other harmful effects ^[17] This substance may be harmful to the environment. Special attention should be paid to surface water, soil, atmosphere and drinking water. of pollution.

Molecular structure data

1. Molar refractive index: 20.53

2. Molar volume (cm³/mol): 94.9

3. Isotonic specific volume (90.2K ): 188.6

4. Surface tension (dyne/cm): 15.5

5. Dielectric constant (F/m): 1.77

6. Polar Chemical rate (10^-24cm³): 8.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 4.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[18] Stable

2. Incompatible substances^[19] Strong oxidants, strong acids, strong bases, halogens

3. Polymerization hazards^[20] No polymerization

Storage method

Storage Precautions^[21]Stored in a cool, ventilated warehouse dedicated to flammable gases. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with leakage emergency response equipment.

Synthesis method

1. Exists in petroleum gas, natural gas and cracked gas. It is obtained by separating the carbon four fractions produced during the petroleum cracking process.

2. Use industrial isobutane as raw material (content is 82% to 91%), and adopt a three-stage adsorption process. The first-stage adsorber removes impurities such as C2, C3, n-butane and 1-butene, the second-stage adsorber removes isobutylene, and the third-stage adsorber further removes C2 and C3 hydrocarbon impurities. The product purity is greater than 99.99%.

Purpose

1. Used to produce isooctane through alkylation with isobutylene and used as a gasoline octane number improver. Isobutylene and propylene can be produced through cracking. Alkylation with isobutylene and propylene can produce alkylated gasoline. Methacrylic acid, acetone and methanol can be prepared. It can also be used as a refrigerant.

2. High-purity isobutane is mainly used as standard gas and for preparing special standard mixed gas.

3. Used to synthesize isooctane, as a gasoline octane number improver, used to make isobutylene, propylene, methacrylic acid, and used as refrigerant, etc. ^[22]

N-acetyl-L-alanine

Published by BDMAEE on 2024-05-29 | Permalink

N-acetyl-L-alanine structural formula

Structural formula

Business number	02CL
Molecular formula	C5H9NO3
Molecular weight	131.13
label	N-acetyl-L-alpha-alanine, N-acetyl-L-aniline, N-acetyl alanine, Alpha-acetamide propionic acid, Acetyl-L-alanine, Alpha-acetamide propionic acid, N-alpha-acetyl-l-alanine, N-acetyl-l-alanine, N-acetyl-l-a-alanine, N-acetyl-l-ala, H-acetyl-ala-oh, Acetyl-l-alanine, Ac-ala-oh, Ac-alanine

Numbering system

CAS number:97-69-8

MDL number:MFCD00063132

EINECS number:202-602-0

RTECS number:None

BRN number:1722932

PubChem number:24890887

Physical property data

Characteristics: white solid.
Density (g/mL, 20℃): Undetermined
Relative vapor density (g/mL, air=1): Undetermined
Melting point ( ºC): 125-126
Boiling point (ºC, normal pressure): Undetermined
Boiling point (ºC, KPa): Undetermined
Refractive index: Undetermined Determined
Flash point (ºC): Not determined
Specific optical rotation (º): Not determined
Autoignition point or ignition temperature (ºC): Not determined Determined
Vapor pressure (mmHg, ºC): Undetermined
Saturation vapor pressure (kPa, ºC): Undetermined
Heat of combustion (KJ/mol) : Undetermined
Critical temperature (ºC): Undetermined
Critical pressure (KPa): Undetermined
Oil-water (octanol/water) partition coefficient Log value: Undetermined
Upper explosion limit (%, V/V): Undetermined
Lower explosion limit (%, V/V): Undetermined
Solubility: Not determined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 27.26

2. Molar volume (cm³/mol): 93.0

3. Isotonic specific volume (90.2K ): 260.2

4. Surface tension (dyne/cm): 61.2

5. Polarizability (10-24cm3): 10.80

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecular pole��Surface area (TPSA): 66.4

7, Number of heavy atoms: 9

8, Surface charge: 0

9, Complexity: 132

p>

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 1

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

1. Biochemical research.

Palmitic acid

Published by BDMAEE on 2024-05-29 | Permalink

Palmitic acid structural formula

Structural formula

Business number	018C
Molecular formula	C16H32O2
Molecular weight	256.43
label	Hexadecanoic acid, Palmitic acid, cetacetic acid, n-Hexadecanoic acid, Hexadecylic acid, Cetylic acid, Lubricants, softeners, acidic solvent

Numbering system

CAS number:57-10-3

MDL number:MFCD00002747

EINECS number:200-312-9

RTECS number:RT4550000

BRN number:607489

PubChem number:24898674

Physical property data

1. Characteristics: White, pearlescent scales.

2. Density (g/mL, 25/4℃): 0.8527

3. Relative density (25℃, 4℃): 0.8414⁸⁰

4. Melting point (ºC): 63

5. Boiling point (ºC, normal pressure): 351,271.5 (13.3kpa)

6. Boiling point (ºC, normal pressure): 351,271.5 (13.3kpa)

6. ºC, 13.3kPa): 267

7. Refractive index _(n⁶⁰_D): 1.43345

8. Refractive index at room temperature (n²⁰): 1.4309⁷⁰

9. Refractive index at room temperature (n²⁵): 1.4272⁸⁰

10. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -10132.4

11. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -737.2

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -10031.1

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -838.5

14. Crystalline phase standard combustion heat (enthalpy) (kJ·mol^-1): -9977.96

15. Crystalline phase standard claimed heat (enthalpy) (kJ ·mol^-1): -891.48

16. Crystal phase standard entropy (J·mol^-1·K^-1): 452.37

17. Crystal phase standard formation free energy (kJ·mol^-1): -315.10

18. Explosion lower limit (% ,V/V): Undetermined

19. Solubility: Insoluble in water, slightly soluble in cold alcohol and petroleum ether, easily soluble when heated, soluble in ethanol, easily soluble in ether, chloroform and Acetic acid only dissolves 0.00072g in 100ml of water.

20 Flash point (ºC): >110

Toxicological data

1. Skin or eye irritation: human, skin contact, standard Draize test, 75mg/3D, mild reaction 2. Acute toxicity: Rat oral LD50: >10mg/kg; Mouse intravenous LC50: 57mg/kg

3. Carcinogenicity: Mouse transplantation TCLo: 1000mg/kg

Ecological data

General Notes

Generally not hazardous to water

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 77.73

2. Molar volume (cm³/mol): 287.3

3. Isotonic specific volume (90.2K ): 690.5

4. Surface tension (dyne/cm): 33.3

5. Polarizability (10^-24cm³): 30.81

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 6.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 14

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

p>

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 178

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is a white solid at room temperature and has the properties of saturated fatty acid. Insoluble in water, soluble in ether, petroleum ether, chloroform and other organic solvents.

2. This product is low in toxicity and irritating. Mice were intravenously injected with LD5057mg/kg. Operators should wear protective equipment.

3. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves, and smoke.
　

Storage method

1. Packed in cardboard boxes or woven bags lined with plastic bags. Store in a cool, dry and ventilated place. Be careful to keep away from sources of fire and oxidants

2. Packed in cardboard boxes or woven bags lined with plastic bags, with a net weight of 25kg or 50kg per box (or bag). Store in a cool, dry and ventilated place, keep away from sources of fire and oxidants.
Storage and transportation in accordance with general chemical regulations.

Synthesis method

1. It is widely found in nature and can be found in almost all oils in varying amounts. Palmitic acid component. In my country’s specialty tallow tree oil, the content of palmitic acid can be as high as60%Above, while the content of palm oil in palm tree fruits is about40%, but the content in vegetable oil is insufficient2%. Palmitic acid is obtained by hydrolyzing tallow oil or palm oil, fractionating, and pressing to separate unsaturated fatty acids, and then recrystallizes them. The general melting point of commercially available palmitic acid is57.5-62.5 span>℃.

2.Use suet or palm oil through hydrolysis and acidification,Palmitic acid can be obtained by separating unsaturated fatty acids, and then pure palmitic acid can be obtained by recrystallization.

3.Put the mixed fatty acids of rice bran oil, coconut oil, palm kernel oil, etc. through vacuum Produced by fractional distillation.

4. Tobacco: OR, 44; FC, 9, 15, 18, 41, 43, 50; OR, 18, 26; BU, 9, 18, 26.

Purpose

1. Mainly used in the production of soaps, candles, lubricants, softeners and synthetic detergents raw materials for the agent.

2.For the preparation of palmitate. Used as a waterproofing agent.

Bromodichloromethane

Published by BDMAEE on 2024-05-29 | Permalink

Bromedichloromethane Structural Formula

Structural formula

Business number	01JC
Molecular formula	CHBrCl2
Molecular weight	163.83
label	Bromodichloromethane, Dichloromethane, Bromodichloromethane, Bromodichloromethane, Bromodichloromethane, Dichlorobromomethane, Monobromodichloromethane, Halogenated hydrocarbon solvents, aliphatic compounds

Numbering system

CAS number:75-27-4

MDL number:MFCD00000824

EINECS number:200-856-7

RTECS number:PA5310000

BRN number:1697005

PubChem number:24863010

Physical property data

1. Properties: colorless liquid.

2. Relative density (g/mL, 20/4℃): 1.980

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -55

5. Boiling point (ºC, normal pressure): 87

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index (20ºC): 1.4967

8. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -48.8

9. Gas phase standard entropy (J·mol^-1·K^-1): 316.30

10. Gas phase standard generation Free energy (kJ·mol^-1): -32.8

11. Gas phase standard hot melt (J·mol^-1·K^-1): 67.62

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

p>

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Soluble in ethanol, ether, acetone, benzene, chloroform, slightly soluble in water.

Toxicological data

Harmful if taken orally. Irritating to eyes, respiratory system and skin. There is the possibility of irreversible damage to the body. The oral LD50 of male and female mice is 450mg/kg and 900mg/kg.

Ecological data

None

Molecular structure data

1. Molar refractive index: 24.07

2. Molar volume (cm³/mol): 81.3

3. Isotonic specific volume (90.2K): 198.3

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10^-24cm³): 9.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 13.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

There is the possibility of irreversible damage to the body. Protective clothing and gloves should be worn when using.

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

None

Purpose

Used as solvent and organic synthesis intermediate.

L-(-)-malic acid

Published by BDMAEE on 2024-05-29 | Permalink

L-(-)-malic acid structural formula

Structural formula

Business number	02CK
Molecular formula	C4H6O5
Molecular weight	134.09
label	S(-)-2-hydroxysuccinic acid, L-butanoldioic acid, L-hydroxysuccinic acid, L-hydroxysuccinic acid, S-(-)-malic acid, L-maleic acid, S(-)-hydroxysuccinic acid, S(-)-2-Hydroxysuccinic acid, S(-)-Malic acid, Natural apple acid, Butanedioic acid, food additives, sour agent, sourness modifier, preserver, pH adjuster, acidic solvent

Numbering system

CAS number:97-67-6

MDL number:MFCD00064213

EINECS number:202-601-5

RTECS number:ON7175000

BRN number:1723541

PubChem number:24847101

Physical property data

1. Characteristics: colorless crystals with a special fruity sour taste.

2. Density (g/mL, 20℃): 1.60

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 101-103

5. Boiling point (ºC, normal pressure): 306.4

6. Boiling point (ºC, KPa): 140 (decomposition)

7. Refractive index: -6.5

8. Flash point (ºC): 220

9. Specific rotation (º): -2

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

12. Saturated vapor pressure ( kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, soluble in ethanol, ether, Methanol, acetone, insoluble in benzene.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.20

2. Molar volume (cm³/mol): 81.6

3. Isotonic specific volume (90.2K ): 248.9

4. Surface tension (dyne/cm): 86.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. PolarizationRate: 9.99

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.3

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 94.8

p>

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 129

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with alkalis, oxidants, reducing agents, alkali metals, and amines.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves and smoke.

3. Naturally found in immature apple, hawthorn, and grape juice.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. It should be stored separately from alkali metals, oxidizing agents and reducing agents, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Microorganisms (or enzymes) convert fumaric acid to produce L-malic acid

Microorganisms such as Brevibacterium flavum and Brevibacterium ammoniagenes can all convert fumaric acid. It is malic acid. First, the raw material fumaric acid and calcium carbonate are reacted to generate calcium fumarate, which is then processed through a conversion column (37°C) to generate calcium malate. After extraction, L-malic acid is obtained, and the conversion rate can reach 98%.

2. One-step fermentation of a single strain to produce L-malic acid

Aspergillus oryzae, Aspergillus parasiticus, Aspergillus flavus and other microorganisms can ferment sugar raw materials to produce L-malic acid, using rice sugar As raw material, Aspergillus flavus (ASP Flavus UVT3) was used and fermented in a 500L fermentation tank with ventilation and stirring for 40 hours. The acid production rate was 4.4%~4.95%, and the sugar conversion rate was 68%~75%.

3. Two-step mixed fermentation to produce L-malic acid

First, the rootless root enzyme R25 is cultured in a medium containing 12% glucose to accumulate fumaric acid , and then inoculate Proteus vulgaris P1 and continue fermentation for 2 days, the production of L-malic acid can reach 5.2~5.48g/100ml, and the sugar conversion rate is 86.7%~91.3%. Using 18% dried potato powder can replace the culture medium containing 12% glucose, and the production of L-malic acid can reach 5.47g/100ml.

The fermentation broth is diluted and filtered. The clear liquid is concentrated under reduced pressure, cooled and crystallized to obtain calcium malate. It is hydrolyzed with sulfuric acid to obtain L-malic acid, which is exchanged with 732 resin. The eluent is then used with 301 anion resin. Exchange the malic acid serum. Finally, the finished product is obtained by concentration under reduced pressure, cooling and crystallization, and recrystallization.

Reaction process:

4. 1. Isolate malic acid from immature apples; industrially, it is mainly produced by catalytic oxidation of benzene to generate maleic anhydride, and then reacting with water under high temperature and pressure.

Purpose

1. Malic acid is an internationally recognized safe food additive used as a sour agent, preservative and pH adjuster. Its sour taste is soft and long-lasting, and its sour taste is 20% stronger than citric acid. It can be used in various types of food and can be used in appropriate amounts according to production needs.

2. Used in the manufacture of esters; used as complexing agents and flavoring agents. Used as food additives and pharmaceutical raw materials.

3. It is widely used in fruity flavors and is a good product for preparing refreshing drinks and ice cream.

Diethyl sec-butylmalonate

Published by BDMAEE on 2024-05-29 | Permalink

Sec-butyldiethylmalonate structural formula

Structural formula

Business number	01TK
Molecular formula	C11H20O4
Molecular weight	216.27
label	2-Sec-butylmalonate diethyl ester, 2-sec-butyl-malonic acid diethyl ester, sec-Butylmalonic Acid Diethyl Ester

Numbering system

CAS number:83-27-2

MDL number:MFCD00015194

EINECS number:201-463-3

RTECS number:None

BRN number:1709561

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, Air=1): Uncertain

4. Melting point (ºC): Uncertain

5. Boiling point (ºC, normal pressure): 110℃ (2.4kPa).

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient Log value: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Uncertain.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 56.47

2. Molar volume (cm³/mol): 217.8

3. Isotonic specific volume (90.2K ): 514.0

4. Surface tension (dyne/cm): 31.0

5. Polarizability (10^-24cm³): 22.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 195

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters:1

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units :1

Properties and stability

None

Storage method

Should be sealed, dry and protected from light.

Synthesis method

Derived from the reaction of diethyl malonate and 2-bromobutane. The reaction was carried out in the presence of sodium ethoxide, the reaction was exothermic, and the reaction was stirred and refluxed for 48 h. The finished product is obtained through vacuum distillation with a yield of 83-84%.

Purpose

Organic synthesis intermediates.