BDMAEE – Page 113

1,1-dibromo-3,3,3-trifluoroacetone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04T2
Molecular formula	C3HBr2F3O
Molecular weight	269.85
label	1,1-dibromo-3,3,3-trifluoroacetone, 1,1-DIBROMO-3,3,3-TRIFLUOROACETONE, 3,3-DIBROMO-1,1,1-TRIFLUOROACETONE, 1,1-Dibromo-3,3,3-trifluoroacetone 97%, 1,1-Dibromo-3,3,3-trifluoroacetone97%, 3,3-Dibromo-1,1,1-trifluoropropan-2-one

Numbering system

CAS number:431-67-4

MDL number:MFCD00041362

EINECS number:None

RTECS number:None

BRN number:636645

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Light red liquid

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 111

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:31.85

2、 Molar volume（m³/mol)：118.3

3 , Isotonic specific volume (90.2K):281.8

4、 Surface tension（dyne/cm)：32.2

5、 Polarizability(10^-24cm³）：12.62

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 119

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

vinylcyclohexane

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07AG
Molecular formula	C8H14
Molecular weight	110.20
label	cyclohexylethylene, Cyclohexylethylene, C6H11CH=CH2, Alicyclic compounds

Numbering system

CAS number:695-12-5

MDL number:MFCD00001514

EINECS number:211-779-3

RTECS number:GV7800000

BRN number:1304663

PubChem number:24889963

Physical property data

1. Properties: colorless or yellow liquid.

2. Density (g/mL, 25/4℃): 0.805

3. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5099.96

4. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -48.91

5. Boiling point (ºC , normal pressure): 128

6. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5060.21

7. Refraction Rate: 1.446

8. Flash point (ºC): 22

9. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1) : -88.66

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: Not soluble in water.

Toxicological data

1. Acute toxicity: Rat (oral) LDLO: 4 mg/kg; Rat (inhalation) LC50: 20,500 mg/m3/2H Mouse (oral) LDLo: 4 mg/kg Mouse (inhalation) LC50: 27 mg /m3/2H

Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

Do not allow undiluted or large quantities of products that are slightly hazardous to water to come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 38.45

2. Molar volume (cm³/mol): 127.3

3. Isotonic specific volume (90.2K): 295.0

4. Surface tension (dyne/ cm): 28.8

5. Dielectric constant: 2.38

6. Dipole moment (10^-24cm³ ):

7. Polarizability: 15.24

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 68.1

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

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2-amino-5-chlorobenzophenone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07F4
Molecular formula	C13H10ClNO
Molecular weight	231.68
label	2-Benzoyl-4-chloroaniline, 2-amino-5-chlorobenzophenone, 2-amino-5-chlorobenzophenone, 2-Amino-5-chlorobenzophenone, 4-Chloro-2-benzoylaniline, H2NC6H3(Cl)COC6H5, For the preparation of sedative drugs

Numbering system

CAS number:719-59-5

MDL number:MFCD00007839

EINECS number:211-949-7

RTECS number:PC4933500

BRN number:475640

PubChem number:24890879

Physical property data

1. Character:Yellow or bright yellow needle crystal

2. Density (g/mL,25/4℃):1.33

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

4. Melting point (ºC): 96 -100

5. Boiling point (ºC,5mmHg):207

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): 211

9. Specific optical 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 (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: insoluble in water

Toxicological data

Acute toxicity: miceceliacLD50：681mg/ kg

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: 65.17

2. Molar volume(m³/mol）：181.7

3. isotonic ratio（90.2K）：488.6

4. Surface Tension(dyne/cm)：52.2

5. Dielectric constant:

6. Dipole moment(10^-24cm³)：

7. Polarizability: 25.83

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 43.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 250

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

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

（1) is produced by the reaction of p-chloroaniline and benzoyl chloride. First, add p-chlorobenzene into the glass-lined reaction pot. -bidi-font-family: Tahoma; mso-font-kerning: 1.0pt; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>70 ℃The following, add anhydrous zinc chloride, add benzoyl chloride dropwise while stirring, then raise the temperature, and wait until the temperature is 195-205℃ Insulation2hAfter, use90-95℃ Wash five times with hot water (the water layer and washing liquid recover benzoic acid and zinc chloride) in100℃Slowly add the sulfuric acid at 142℃Insulation40min. Pour the liquid into the liquid while it is hot0-5℃In water, a solid precipitates. Under stirring, adjust with liquid sodapHNo higher than1, in20 -25℃Filter. The filtrate recovers p-chloroaniline. The filter cake is suspended in water and neutralized topH=6, filter dry, wash with water until neutral, and dry to obtain crude product. Then add 6-7ethanol,6%Activated carbon, reflux30min, filter and crystallize, bake Work hard and get quality products. (2) cyclization of p-nitrochlorobenzene and cyanobenzyl to obtain isoxazole, then ring opening and reduction And get.

Purpose

Used as a pharmaceutical intermediate, mainly used in the preparation of sedative drugs such as chlordiazepoxide, diazepam, diazepam, and sulfazepam

Resource:allhdi.com

1,6-diiodoperfluorohexane

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04KB
Molecular formula	I(CF2)6I
Molecular weight	553.86
label	1,6-diiododedecafluorohexane, Dodecafluoro-1,6-dipyridylethane, Dodecafluoro-1,6-diiodohexane, Perfluoro-1,6-diiodohexane, aliphatic compounds

Numbering system

CAS number:375-80-4

MDL number:MFCD00042264

EINECS number:206-794-7

RTECS number:None

BRN number:1822186

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 2.357

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 25-30

Boiling point (ºC, normal pressure): 173-174

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.398

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 57.54

2. Molar volume (m³/mol）：230.8

3. isotonic specific volume (90.2K):503.4

4. Surface Tension (dyne/cm):22.6

5. Polarizability（10^-24cm³): 22.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 338

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Shikonin

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05BZ
Molecular formula	C16H16O5
Molecular weight	288.30
label	5,8-Dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione, Lithospermum red, 5,8-Dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione, (-)-5,8-Dihydroxy-2-(1-hydroxy-4-methy-3-pentenyl)-1,4-naphthoquinone, Alkanna red, Anchus acid, 2-(1-Hydroxy-4-methyl-3-pentenyl)-5,8-dihydroxy-1,4-naphthoquinone, Natural red 20

Numbering system

CAS number:517-88-4

MDL number:None

EINECS number:208-245-7

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Brown-red prismatic crystals with metallic luster.

2. Density (g/ cm³, 25/4℃): Undetermined

3. Relative steam density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 149

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

6. Boiling point (ºC, 8kPa): 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 (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 Determined

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

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

19. Solubility: soluble in organic solvents, slightly soluble in water.

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 75.86

2. Molar volume (cm³/mol): 209.9

3. Isotonic specific volume (90.2K ): 596.5

4. Surface tension (dyne/cm)��65.1

5. Polarizability (10^-24cm³): 30.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 15

6. Topological molecule polar surface area 94.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 501

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Exists in the roots of the Boraginaceae plant Lithospermum spp., Xinjiang Lithospermum and other plants. Lithospermum cell culture can also be used to produce shikonin.

Purpose

1. This product has anti-cancer, anti-inflammatory, antibacterial and other effects. It is clinically used to treat acute and chronic hepatitis and cirrhosis (ascites). Dermatology and hepatology are used to treat flat warts and psoriasis, and are used topically to treat burns and promote wound healing. Eye drops are used to treat herpes simplex keratitis and have certain effects on epithelial dendritic and superficial parenchymal dendritic keratitis. Oils are used to treat infant dermatitis, eczema, vaginitis, cervicitis, etc. Toothpaste containing this product can prevent and treat dental caries and gingivitis. It can also be used as a colorant in drugs, cosmetics and food.

2. Indicator, biological stain.

Resource:allhdi.com

Isobutyl formate

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05LK
Molecular formula	C5H10O2
Molecular weight	102.13
label	2-Methylpropyl formate, Isobutyl formate, 2-Methyl-1-propyl formate, Formic acid 2-methylpropyl ester, paint solvents, Solvents used in film manufacturing

Numbering system

CAS number:542-55-2

MDL number:MFCD00003293

EINECS number:208-818-1

RTECS number:LQ8650000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid with fruity aroma. ^[1]

2. Melting point (℃): -95.8^[2]

3. Boiling point (℃): 98.4^[3]

4. Relative density (water = 1): 0.89^[4]

5. Relative vapor Density (air=1): 3.52^[5]

6. Saturated vapor pressure (kPa): 4.35 (20℃)^[6]

7. Critical pressure (MPa): 3.85^[7]

8. Octanol/water partition coefficient: 1.23^[8]

9. Flash point (℃): 4^[9]

10. Ignition temperature (℃): 322^{[10 ]}

11. Explosion upper limit (%): 8^[11]

12. Explosion lower limit (%): 1.7^[12]

13. Solubility: Slightly soluble in water, miscible in ethanol, ether, benzene and petroleum ether. ^[13]

14. Relative density (25℃, 4℃): 0.8732

15. Viscosity (mPa·s, 20ºC): 0.680× 10^-3

16. Refractive index at room temperature (n²⁵): 1.3835

17. Heat of evaporation (KJ/mol , 98.4ºC): 33.57

18. Specific heat capacity (KJ/(kg·K), 58.2ºC, constant pressure): 2.06

19. Critical density (g·cm^-3): 0.288

20. Critical volume (cm³·mol^-1): 355

21. Critical compression factor: 0.301

22. Eccentricity factor: 0.390

23. Liquid phase standard hot melt (J·mol^-1· K^-1)：214.4

Toxicological data

1. Acute toxicity: Rabbit oral LD50: 3064 mg/kg, no detailed description except the lethal dose;

2. Its vapor has a strong irritating effect on the eyes, nose, and tongue, and the toxicity is Butyl formate is similar.

3. Acute toxicity^[14] LD50: 3064mg/kg (rabbit oral)

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[15] This substance May be harmful to the environment, special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 27.10

2. Molar volume (cm³/mol): 115.1

3. Isotonic specific volume (90.2K ��: 257.0

4. Surface tension (dyne/cm): 24.8

5. Polarizability (10^-24cm³): 10.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 50

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^[16] Stable

2. Incompatible substances ^[17] Strong oxidants, alkalis, acids

3. Polymerization hazards^[18] No aggregation

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, 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

The finished product is obtained by esterifying methanol and isobutanol in the presence of sulfuric acid, and then dehydrating and refining it.

Purpose

Used as a solvent for cellulose, resin and paint, and also used in the manufacture of spices, pesticides and organic synthesis. ^[20]

Resource:allhdi.com

Harphen

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	0536
Molecular formula	C12H10N2O
Molecular weight	198.22
label	None yet

Numbering system

CAS number:487-03-6

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR =1): Undetermined

4. Melting point (ºC):231

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

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

7. Refractive Index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical 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 (octanol/Log value of the partition coefficient for water: undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1、 Molar refractive index:61.16

2、 Molar volume（m³/mol):143.9

3、 Isotonic specific volume（90.2K）：421.3

4、 Surface tension（3.0 dyne/cm SPAN>):73.4

5、 Polarizability（ 0.5 10^-24cm³):24.24

Compute chemical data

1. Hydrophobic parameters Calculate the reference value (XlogP): Undetermined

2. Hydrogen Bonding Number of donors: 3

3. Hydrogen Bonding Number of receptors: 3

4. Rotatable Number of chemical bonds: 0

5. Interchange Number of isomers: 12

6. Topological molecule polar surface area (TPSA): 41.1

7. Heavy Atom Quantity: 16

8. Surface Charge ：0

9. Complexity ：516

10. Isotope atomic number:0

11. Determine the number of atomic stereocenters:0

12. Uncertain number of atomic stereocenters0

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

14. Uncertain number of chemical bond stereocenters:0

15. Number of covalent bond units: 2

Properties and stability

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

γ-Caprolactone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07AF
Molecular formula	C6H10O2
Molecular weight	114.14
label	γ-ethyl-γ-butyrolactone, coumarolactone, γ-Hydroxycaprolactone, γ-Caprolactone, γ-Ethyl-γ-butyrolactone, Tonkalide, Daily fragrance fixative, spices and essences, food additives, food flavoring agent

Numbering system

CAS number:695-06-7

MDL number:MFCD00005401

EINECS number:211-778-8

RTECS number:LU4220000

BRN number:107260

PubChem number:24852863

Physical property data

1. Properties: colorless liquid. Mild and powerful herbal vanillin-like aroma, sweet and strong herbal, coumarin, caramel-like taste.

2. Density (g/mL, 25/4℃): 1.027

3. Relative density (20℃, 4℃): 1.027

4 . Melting point (ºC): -18

5. Boiling point (ºC, normal pressure): 219

6. Refractive index at room temperature (n²⁰): 1.4390

7. Refractive index _(n²⁰_D): 1.439

8. Flash Point (ºC): 98

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 (octanol /water) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Slightly soluble in water, soluble in organic solvents such as ethanol and propylene glycol.

Toxicological data

1. Acute toxicity: Rat (orally) LD50: >5mg/kg Rabbit (skin) LD50: >5mg/kg Since the LD50 of table salt is 3,000 mg/kg, the acute toxicity of BPA is the same as that of table salt.

Ecological data

Do not allow undiluted or large amounts of products that are slightly harmful to water.Contact with groundwater, watercourses or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 29.50

2. Molar volume (cm³/mol): 113.8

3. Isotonic specific volume (90.2K ): 264.1

4. Surface tension (dyne/cm): 29.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 11.69

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 98.7

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

1. Keep away from oxides.

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

3. Naturally found in apricots, asparagus, wheat bread, pineapples, and peaches.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

1. Obtained from the reaction of ethylene oxide and sodium malonate.

2. Tobacco: BU, 56; BU, 14; FC, 9, 18; BU, 18. It is obtained by reducing sorbic acid with tin dichloride and concentrated hydrochloric acid in acetic acid solution at 85ºC.

Purpose

1. It is often used as a modifier of coumarin in flavors, such as in lavender, fragrant and oakmoss as a mossy sweetener. In food flavors, it is widely used in cream, honey, vanilla bean, caramel and fruity compounds and tobacco flavors. Keep away from oxides, moisture, alcohol, amines.

2. Commonly used in baked goods, puddings, and beverages.

Resource:allhdi.com

1,1,2-Trichloro-3,3,3-trifluoropropene

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04T1
Molecular formula	C3Cl3F3
Molecular weight	199.39
label	1,1,2-Trichloro-3,3,3-trifluoropropylene, 1,1,2-Trichloro-3,3,3-trifluoro-1-propene, 1,1,1-Trifluoro-2,3,3-trichloro-2-propene, 1,1,1-Trifluoro-2,3,3-trichloropropene, 1,1,2-trichloro-3,3,3-trifluoro-1-propen, 1,1,2-Trichloro-3,3,3-trifluoropropene-1, 1,1,2-Trichlorotrifluoro-1-propene, 1-propene,1,1,2-trichloro-3,3,3-trifluoro-, propene, 1,1,2

Numbering system

CAS number:431-52-7

MDL number:MFCD00013672

EINECS number:207-075-0

RTECS number:UD2696000

BRN number:1766481

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.617

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): -114

Boiling point (ºC, normal pressure): 88

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.406

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

2. Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:30.69

2、 Molar volume （m³/mol)：121.8

3、 Isotonic specific volume (90.2K): 270.0

4、 Surface Tension （dyne/cm)：24.1

5、 Polarizability（10^-24cm³）：12.16

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 132

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined 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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Nonafluoro-1-butanesulfonic acid

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04KA
Molecular formula	C4HF9O3S
Molecular weight	300.10
label	Nonafluorofluorobutane-1-sulfonic acid, nonafluoro-1-butanesulfonicaci, CF3(CF2)3SO3H, aliphatic compounds

Numbering system

CAS number:375-73-5

MDL number:MFCD01320794

EINECS number:206-793-1

RTECS number:EK5930000

BRN number:None

PubChem number:24880050

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.811

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 212

Boiling point (ºC, 5.2kPa): 112-114

Refraction Rate: 1.3230

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute toxicity:Not available .

Ecological data

Three , Ecological data:

1 , Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 32.01

2. Molar volume (m³/mol）：162.3

3. isotonic specific volume (90.2K):357.1

4. Surface Tension (dyne/cm):23.4

5. Polarizability（10^-24cm³)：12.69

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 62.8

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 387

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com