BDMAEE – Page 61

N-ethyl o-toluidine

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	0280
Molecular formula	C9H13N
Molecular weight	135.21
label	N-ethyl o-toluidine, 2-Methyl-N-ethylaniline, N-ethyl-2-methylaniline, Ethylamino-o-toluene, N-Ethyl-o-toluidine, N-ethyl-2-methyl-Benzenamine, CH3C6H4NHC2H5

Numbering system

CAS number:94-68-8

MDL number:MFCD00026695

EINECS number:202-354-3

RTECS number:None

BRN number:2689722

PubChem number:24846660

Physical property data

1. Properties: Colorless transparent liquid

2. Density (g/mL, 20℃): 0.948

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

4. Melting point (ºC): -15

5. Boiling point (ºC, normal pressure): 218

6. Boiling point ( ºC, 1.3KPa): 95.5

7. Refractive index: 1.546

8. Flash point (ºC): 88

9. Specific rotation (º ): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): Undetermined

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: Easily soluble in ethanol and Ether.

Toxicological data

None

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 45.32

2. Molar volume (cm³/mol): 141.6

3. Isotonic specific volume (90.2K ): 343.5

4. Surface tension (dyne/cm): 34.5

5. Polarizability (10-24cm3): 17.96

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.7

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic 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

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

1. Ethanol alkylation method: Fill a fluidized bed reactor with a capacity of 400 parts with H3PO4-SiO2 catalyst, with an internal surface area of 400m²/g and a H3PO4 content of 10%. In the quartz evaporator installed at the lower part of the fluidized bed, evaporate 110 parts of the mixture of the following composition at 250°C, namely 66% o-toluidine and 34% ethanol [ratio 1:1.2 (molar ratio)]. The fluidized bed is heated to 330°C. 108 parts of condensate were obtained per hour, in which the content of N-ethyl o-toluidine was 60.0 parts, the content of N,N-diethyl o-toluidine was 10.7 parts, and the content of N, N-diethyl o-toluidine was 10.7 parts, and it also contained 14.5 parts of o-toluidine. The conversion rate was 80%, 82.5% of the reacted o-toluidine was converted into N-ethyl o-toluidine, and 13.1% was converted into N, N-diethyl o-toluidine. Alkylating agent ethanol is converted into ethylene by 5%.

2. Ethyl bromide alkylation method: Add 40 mL (0.37 mol) of o-toluidine (0.37 mol) and 14 mL (0.185 mol) of ethyl bromide to a 250 mL three-necked flask. After heating and refluxing for 2 hours, oxidize with 40% hydrogen. Sodium solution is alkalized. Then add a solution of 18.5g zinc chloride (0.136mol) and 20mL of water, and stir for 2.5h. Filter, and continuously extract the filtered solid with petroleum ether in a Soxhlet vessel. Wash the extract with dilute ammonia and distilled water, evaporate the petroleum ether, and distill the residual liquid under reduced pressure. Collect the 105~110°C (4.67kpa) fraction to obtain 21.1g. The yield of the finished product is 85% based on ethyl bromide.

Purpose

Dye intermediates. Used to synthesize basic red 6GDN, which is a basic dye with yellow-green fluorescence and is mainly used in dyes, pigments, inks, coatings, etc.

Niacinamide

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	014F
Molecular formula	C16H18N4O2
Molecular weight	298.34
label	Nicotinamide, Nialamine, N-Benzyl-β-(isonicotinylhydrazino)propionamide, Pyridine-4-carboxylic 2-[2-(benzylcarbamoyl)ethyl]hydrazide, N-Isonicotinoyl-N’-[β-(N-benzylcarboxamido)ethyl]hydrazine

Numbering system

CAS number:51-12-7

MDL number:MFCD00010106

EINECS number:200-079-3

RTECS number:NS1225000

BRN number:492941

PubChem number:24278185

Physical property data

1. Properties: White crystalline powder. Slightly bitter taste.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 152～153

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

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

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): 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 acidic solvents, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 1700mg/kg; rat abdominal LD50: 760mg/kg; mouse oral LD50: 590mg/kg; mouse abdominal LD50: 200mg/kg; rabbit abdominal LD50: >150 mg /kg2. Other multi-dose toxicity: rat oral TDLo: 54600mg/kg26W-C3. Reproductive toxicity: female mouse subcutaneous TDLo: 5045mg/kg, conception after 6 days 4. Mutagenicity: mutation microorganismsTEST system: bacteria-Typhimurium Salmonella: 10ug/plate; DNA repairTEST system: bacteria – E. coli: 27umol/plate; mutation test system – not other specifiedTEST systems bacteria – Bacillus subtilis: 10mmol/L; DNA damage: mouse peritoneal cavity: 2450umol/kg; Sister chromosome exchange: mouse abdominal cavity: 435mg/kg

EcologyData

None

Molecular structure data

1. Molar refractive index: 83.57

2. Molar volume (cm³/mol): 247.9

3. Isotonic specific volume (90.2K ): 667.0

4. Surface tension (dyne/cm): 52.3

5. Polarizability (10-24cm3): 33.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 6

6. Topological molecular polar surface area (TPSA): 83.1

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 350

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

None

Storage method

This product should be sealed with argon gas and stored below 0℃.

Synthesis method

Prepared from isonicotinic hydrazide as raw material.

Purpose

Ammonia oxidase (MAO) inhibitor. Medicine (antidepressants).

This product is a monoamine oxidase inhibitor with the same effects, clinical uses and adverse reactions as phenelzine. Used to treat various forms of depression, anxiety, and phobias, as well as for sore throats.

salicylaldehyde oxime

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027Z
Molecular formula	C7H7NO2
Molecular weight	137.14
label	salicylaldehyde oxime, 2-Hydroxybenzaldehyde oxime, salicylaldoxime, Benzaldehyde, 2-hydroxybenzaldehyde oxime, 2-hydroxybenzaldoxime, Reagent

Numbering system

CAS number:94-67-7

MDL number:MFCD00002120

EINECS number:202-353-8

RTECS number:VN5775000

BRN number:1859881

PubChem number:24888183

Physical property data

1. Properties: White prismatic crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 57

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

6. Boiling point (ºC, 10mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): Undetermined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in alcohol, ether, benzene and dilute hydrochloric acid, soluble in In hot water, slightly soluble in cold water, insoluble in petroleum ether.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 400mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 37.01

2. Molar volume (cm³/mol): 115.8

3. Isotonic specific volume (90.2K ): 300.9

4. Surface tension (dyne/cm): 45.5

5. Polarizability (10-24cm3): 14.67

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 49.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 226

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 1

14. Uncertain chemical bond stereocenters Quantity: 0

15. Quantity of covalent bond units: 1

Properties and stability

Avoid contact with oxides and acidic substances.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

1. Dissolve salicylaldehyde in sodium hydroxide solution and add hydroxylamine hydrochloride. The mixture was heated on a water bath for half an hour and made neutral with glacial acetic acid. Cool in an ice bath and precipitate salicylaldehyde oxime. After recrystallization from benzene, and then recrystallization from petroleum ether containing a small amount of benzene, the finished product is obtained.

Purpose

1. Organic sensitive reagent for photometric determination of copper (II), iron (III), molybdenum (VI), and nickel (II). Precipitating agent or extraction separation agent for copper, nickel, lead, palladium, cadmium, mercury, bismuth, vanadium, osmium/gold/uranium/iron/cobalt, manganese, zinc, etc.

2-propylcyclohexanone

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027Y
Molecular formula	C9H16O
Molecular weight	140.22
label	None

Numbering system

CAS number:94-65-5

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.91

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 198

6. Boiling point (ºC, 10mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation (º ): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): Undetermined

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: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 41.76

2. Molar volume (cm³/mol): 157.0

3. Isotonic specific volume (90.2K ): 364.0

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10-24cm3): 16.55

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: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 118

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 chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

Procaine hydrochloride

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	014E
Molecular formula	C13H21N2O2Cl
Molecular weight	272.78
label	4-Aminobenzoic acid-2-(diethylamino)ethyl ester monohydrochloride, 2-Diethylaminoethyl p-aminobenzoate hydrochloride, 2-Diethylaminoethyl 4-aminobenzoate hydrochloride, 2-(Diethylamino)ethyl p-aminobenzoate monohydrochloride, Procain Hydrochloride, Procaine hydrochloride, H2NC6H4CO2CH2CH2N(C2H5)2·HCl

Numbering system

CAS number:51-05-8

MDL number:MFCD00013000

EINECS number:200-077-2

RTECS number:DG2275000

BRN number:3917802

PubChem number:24278665

Physical property data

1. Properties: Colorless monoclinic or triclinic hexagonal flaky crystals. Odorless. Has a numbing smell. Stable in air. It easily turns yellow when exposed to light.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 153～156

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

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

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): 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: 1g product dissolves in 1ml of water, 30ml ethanol. Slightly soluble in chloroform, almost insoluble in ether. The pH of 0.1mol/L aqueous solution is 6.0. The aqueous solution can be boiled for sterilization.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: Not available

2. Molar volume (cm³/mol): Not available

3. Isotonic specific volume ( 90.2K): Not available

4. Surface layout� (dyne/cm): Not available

5. Polarizability (10-24cm3): Not available

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 55.6

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 222

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Pharmaceuticals. Local anesthetic.

butanol

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	014D
Molecular formula	C19H30O5
Molecular weight	338.44
label	Piperonyl butoxide, 3,4-methylenedioxy-6-(butoxyethoxyethoxymethyl)propylbenzene, 5-(2-(2-butoxyethoxy)ethoxymethyl)-6-propyl-1,3-benzodioxolane, a-[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene, 6-Propylpiperonylbutyldiethylene glycol ether, 5-[[2-(Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole, Synergist

Numbering system

CAS number:51-03-6

MDL number:MFCD00005842

EINECS number:200-076-7

RTECS number:XS8050000

BRN number:288063

PubChem number:24869144

Physical property data

1. Properties: Colorless and odorless liquid.

2. Density (g/mL, 25/4℃): 1.055

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 1.33kPa): 180( 133.3pa)

7. Refractive index _(n²⁰_D): 1.50

8 . Flash point (ºC): 171

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

16. Oil and water ( Log value of the partition coefficient (octanol/water): Undetermined

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

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

19. Solubility: Miscible with methanol, ethanol, benzene, Freon and other organic solvents.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 93.81

2. Molar volume (cm³/mol): 317.3

3. Isotonic specific volume (90.2K ): 793.1

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10-24cm3): 37.18

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 13

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 46.2

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 312

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in smoke.

2. Large doses can cause vomiting and diarrhea.

Storage method

None

Synthesis method

It is produced by catalytic hydrogenation and reduction of safrole, chloromethylation with formaldehyde and hydrochloric acid, and etherification with butoxyethoxyethanol. Broad spectrum synergist.

Purpose

It can improve the insecticidal activity of pyrethrins, various pyrethroids, rotenone and carbamate insecticides.

Piperine

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027X
Molecular formula	C17H19NO3
Molecular weight	285.34
label	1-(5-(1,3-Benzodioxo-5-yl)-1-oxo-2,4-pentadienyl(-(E,E)-piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-(E,E)-Piperidine, 1-Piperoylpiperidine

Numbering system

CAS number:94-62-2

MDL number:MFCD00005839

EINECS number:202-348-0

RTECS number:TN2321500

BRN number:90741

PubChem number:24887584

Physical property data

1. Properties: white powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 131-135

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

6. Boiling point (ºC, 10mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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

11. Vapor pressure (mmHg, 85ºC): Undetermined

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) distribution coefficient: Undetermined

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

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

19. Solubility: Almost insoluble in water, soluble in ethanol, benzene, acetic acid.

Toxicological data

1. Acute toxicity: Rat oral LD50: 514mg/kg

Mouse oral LD5O: 330mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 82.14

2. Molar volume (cm³/mol): 235.4

3. Isotonic specific volume (90.2K ): 629.2

4. Surface tension (dyne/cm): 51.0

5. Polarizability (10-24cm3): 32.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 38.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 412

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertainty principleNumber of substereocenters: 0

13. Determined number of stereocenters of chemical bonds: 2

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

Used as an additive for brandy to give it a spicy taste. Also used as insecticide. In addition, it is the main anticonvulsant ingredient in Chinese prescriptions for treating epilepsy (white pepper and radish). It is used as a spicy raw material in the food industry and has a bactericidal effect.

1,4-Cyclohexanedicarboxylic acid dimethyl ester

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	027W
Molecular formula	C10H16O4
Molecular weight	200.24
label	Dimethyl cyclohexane-1,4-dicarboxylate

Numbering system

CAS number:94-60-0

MDL number:MFCD00001460

EINECS number:202-347-5

RTECS number:None

BRN number:1876703

PubChem number:24857214

Physical property data

1. Properties: colorless or slightly yellow liquid.

2. Density (g/mL, 20℃): 1.111

3. Relative vapor density (g/mL, air=1): 6.9

4. Melting point (ºC): 24-27

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

6. Boiling point (ºC, 10mmHg): 132

7. Refractive index: 1.458

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 85ºC): 1

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) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.57

2. Molar volume (cm³/mol): 181.6

3. Isotonic specific volume (90.2K ): 447.9

4. Surface tension (dyne/cm): 36.9

5. Polarizability (10-24cm3): 19.65

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 192

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

None

Storage method

None

Synthesis method

None

Purpose

None

N-Isopropylacrylamide

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	02Z9
Molecular formula	C6H11NO
Molecular weight	113.16
label	N-(1-methylethyl)-2-acrylamide, N-isopropylacrylamide smart monomer, Isopropyl acrylamide, Isopropylamid kyseliny akrylove, 2-Propenamide-N-(1-methylethyl)-, NIPAM, H2C=CHCONHCH(CH3)2, acrylamide derivatives, Smart material monomer, temperature sensitive materials

Numbering system

CAS number:2210-25-5

MDL number:MFCD00041913

EINECS number:218-638-5

RTECS number:AS3675000

BRN number:None

PubChem number:24865991

Physical property data

1. Properties: White to light yellow solid

2. Density (g/mL, 25ºC): Undetermined

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

4. Melting point (ºC): 60-63

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

6 . Boiling point (ºC, 2mmHg): 89-92

7. Refractive index (nD20): Undetermined

8. Flash point (ºF) : Undetermined

9. Specific rotation (): Undetermined

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

11. Vapor pressure (kPa, 100ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) distribution Log value of coefficient: Undetermined

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

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

19. Solubility: soluble

Toxicological data

1. Skin/eye irritation: rabbit, eye contact, standard Draize test: 100mg, moderate reaction 2. Acute toxicity: rat oral LD50: 375mg/kg; mouse oral LD50: 419mg/kg; mouse abdominal cavity LDLo: 500mg/kg; rabbit skin contact LDLo: 1580mg/kg3. Other multi-dose toxicity: oral TDLo in mice: 2173mg/kg/8W-I4. Reproductive toxicity: oral male mice, mated 16 days ago TDLo: 2235mg /kg; Orally administered to male mice, TDLo after mating 5 weeks ago: 238mg/kg; Oral administration to male mice, TDLo after mating 5 days ago: 158mg/kg 5. Mutagenicity: Sperm morphology test: Orally administered to mice: 238mg/kg kg/5W

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 33.15

2. Molar volume (cm³/mol): 128.9

3. Isotonic specific volume (90.2K ): 290.2

4. Surface tension (dyne/cm): 25.6

5. Polarizability: 13.14

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 96.7

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

Storage method

Refrigeration should be stored in a cool, dry place. Store in an airtight container. Low temperature preservation

Synthesis method

1. Acryloyl chloride and isopropylamine are used as raw materials and reacted under the conditions of ethyl acetate. C₃H₇NH₂+CH₂CHCOCl——CH₂＝ CHCONHCH(CH₃)₂+HCl uses ethyl acetate or benzene as the medium, and isopropylamine (IPA) and acryloyl chloride (ACC) as raw materials. Obtain CH₂=CHCONHCH(CH₃)₂ crude product, and then recrystallize it through n-hexane to obtain high-purity CH₂ sub>=CHCONHCH(CH₃)₂. The yield is approximately 88%. 2. Acrylonitrile and isopropyl alcohol are used as raw materials and react under concentrated sulfuric acid conditions. CH₂=CHCN+(CH₃)₂CHOHCH₂—–CHCONHCH(CH₃)

Mix 0.15 mol acrylonitrile, 0.15 mol isopropanol, 3×10^-4mol parahydroxyanisole and pour into a 250mL four-necked flask , pour 0.45 mol of concentrated sulfuric acid into the funnel and drip it from one side port. A thermometer and a condenser tube are installed at the other two side ports. A stirrer is installed in the middle bottle mouth, and the stirring speed is controlled at 100r/min. Adjust the dripping speed of concentrated sulfuric acid in the funnel so that the control temperature in the reaction bottle is between 55 and 65°C. The dripping time is about 60 minutes. After continuing the reaction for 30 minutes, the color of the reaction solution will be light yellow.

The reaction solution is neutralized with ammonia water to pH=1~2. After neutralization, the reaction solution is divided into three layers. The water layer and the oil layer are put into two beakers respectively. The water layer is fully frozen to make NIPAM single. The solid crystallizes and floats on the water layer, and the ammonium sulfate crystals precipitate at the bottom of the beaker; the oil layer is fully frozen to make it agglomerate. Then, the oil layer agglomerates and the water layer NIPAM crystals are filtered under reduced pressure and placed in a vacuum oven to dry at room temperature. Then use benzene-n-hexane mixed solvent to recrystallize at least 3 times to obtain white crystalline NIPAM with a yield of 54.2%.

Purpose

N-Isopropylacrylamide is an acrylamide derivative monomer. Due to the hydrophilic amide group and hydrophobic isopropyl group in the molecule, the homopolymer has a low critical solution temperature and other good properties. Characteristics, mainly used to manufacture polymer gels with temperature-sensitive properties, such as: drug controlled release materials, enzyme solid materials, dehydrating agents, concentrates, etc. It can also be used to make modified latex, special coatings, adhesives, etc.

Glucose, monohydrate

Published by BDMAEE on 2024-04-26 | Permalink

Structural formula

Business number	014C
Molecular formula	C6H12O6.H2O
Molecular weight	198.17
label	D-glucose, glucose dextrose, dextrose, D-(+)-glucose, α-D-glucose, anhydrous glucose, D-Glucose,anhydrous, D-(+)-Dextrose, Dextrose, Japanese Pharmacopoeia

Numbering system

CAS number:50-99-7

MDL number:MFCD00063774

EINECS number:200-075-1

RTECS number:LZ6600000

BRN number:1281608

PubChem number:24895314

Physical property data

1. Properties: White granular powder. Odorless and sweet. 2. Density (g/mL, 25/4℃): Undetermined 3. Relative vapor density (g/mL, air=1): 1.56 4. Melting point (ºC): The melting point of α-type (anhydrous) is146, and the melting point of β-type is 148~150℃. 5. Melting point (ºC): 146^d6. Crystalline phase standard combustion heat (enthalpy) (kJ·mol^-1): -2802.87. Crystalline Phase standard claims heat (enthalpy) (kJ·mol^-1): -1273.38. 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

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, slightly soluble in alcohol and acetone, insoluble In ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 37.25

2. Molar volume (cm³/mol): 104.0

3. Isotonic specific volume (90.2K ): 312.7

4. Surface tension (dyne/cm): 81.7

5. Polarizability (10-24cm3): 14.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -2.6

2. Number of hydrogen bond donors: 5

3. Number of hydrogen bond acceptors: 6

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 110

p>

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 151

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 4

12. Uncertain number of atomic stereocenters: 1

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

Stable under normal temperature and pressure.

Storage method

Plastic bag coated with woven bag or kraft paper bag. Store in a cool and dry place.

Synthesis method

1. Glucose is one of the most abundant compounds in nature and is a product of photosynthesis. It exists in free form in plant juices, especially in fruits, honey, plasma, and lymph. The glucose content in normal human blood is 0.08%-0.1%, and a larger amount of it exists in the form of combined sucrose, starch, glycogen, cellulose and glycosides. Initially glucose was separated and crystallized from grape juice, hence its name. Industrially produced glucose is produced by hydrolysis of starch. In the past, dilute hydrochloric acid was used to hydrolyze starch. Now, dilute hydrochloric acid is almost completely replaced by enzymatic hydrolysis.

2.Starch can be hydrolyzed to obtain glucose.

Purpose

1. Can be used as nutritional sweeteners, water retaining agents, texture improvers, molding and processing aids.

2. Can be used as reducing agent, biological culture medium and biochemical reagents.