BDMAEE – Page 106

α-D-Mannoside methyl ester

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	06HT
Molecular formula	C7H14O6
Molecular weight	194.18
label	α-Methyl-D-Mannoside, α-Methyl D-mannoside

Numbering system

CAS number:617-04-9

MDL number:MFCD00063262

EINECS number:210-502-3

RTECS number:None

BRN number:81566

PubChem number:24897124

Physical property data

1. Physical property data

1. Melting point (ºC): 193-196ºC

2. Refractive index: n20/D 79.5(lit .)

Toxicological data

Main irritant effects:

On skin: May cause irritation

On eyes: May cause irritation

Sensitization: None Sensitization of knowledge

Ecological data

3. Ecological data:

General remarks

Water hazard level 1 (German regulations) (self-assessment through the list) This substance is slightly harmful to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 41.92

2. Molar volume (cm³/mol): 131.9

3. Isotonic specific volume (90.2K): 379.2

4. Surface tension (dyne/cm): 68.3

5. Polarizability (10^-24cm³): 16.61

Compute chemical data

IV. Calculated chemical data:

1. Hydrophobic parameter calculation reference value (XlogP): -2.2

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Topological molecular polar surface area (TPSA): 99.4

6. Number of heavy atoms: 13

7. Surface charge: 0

8. Complexity: 163

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters: 5

11. Uncertain number of atomic stereocenters: 0

12. Determine the number of chemical bond stereocenters: 0

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

14. The number of covalent bond units: 1

Properties and stability

Properties and stability:

The product may not decompose under normal temperature and pressure.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

perfluorotetradecanoic acid

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	04KK
Molecular formula	C14HF27O2
Molecular weight	714.11
label	perfluorotetradecanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14, 14,14-Heptacosafluorotetradecanoic acid, CF3(CF2)12CO2H, aliphatic compounds

Numbering system

CAS number:376-06-7

MDL number:MFCD00153263

EINECS number:206-803-4

RTECS number:None

BRN number:1811438

PubChem number:24868296

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): 131-137

Boiling point (ºC, normal pressure): 270

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 192

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: 72.44

2. Molar volume (m³/mol）：401.9

3. isotonic specific volume (90.2K):803.8

4. Surface Tension (dyne/cm):15.9

5. Polarizability（10 ^-24cm³):28.72

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 29

4. Number of rotatable chemical bonds: 12

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 43

8. Surface charge: 0

9. Complexity: 1060

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

3-Chloropropionitrile

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05LR
Molecular formula	C3H4NCl
Molecular weight	89.52
label	β-Chloropropionitrile, Cyanide-beta-chloroethane, Beta-chloropropionitrile, β-Chloropropionitrile, 1-Chloro-2-cyanoethane, Beta-Chloropropionitrile

Numbering system

CAS number:542-76-7

MDL number:MFCD00001952

EINECS number:208-827-0

RTECS number:UG1400000

BRN number:1098454

PubChem ID:None

Physical property data

1. Properties: Colorless liquid with special odor^[1]

2. Melting point (℃): -51^[2]

3. Boiling point (decomposition, ℃): 175~176^[3]

4. Relative density (water=1): 1.144^[4]

5. Relative vapor density (air=1): 3.09^[5]

6. Saturated vapor pressure ( kPa): 0.80 (50℃)^[6]

7. Octanol/water partition coefficient: 0.18^[7]

8. Flash point (℃): 75.6 (CC) ^[8]

9. Solubility: miscible in ethanol, acetone, ether, benzene, tetrachlorine carbon. ^[9]

Toxicological data

1. Acute toxicity: rat oral LD50: 10mg/kg, behavior – lethargy (common depressive activity), convulsions or epilepsy, affecting blood vessels – regional or general arterioles or vein dilation;

Mouse oral LD50: 9mg/kg, behavioral – general anesthesia;

Mouse intraperitoneal LD50: 100mg/kg, no details except lethal dose;

Mouse via Intravenous LD50: 56mg/kg, no details except lethal dose;

2. Acute toxicity^[10] LD50: 100mg/kg (orally in rats); 9mg/kg (orally in mice)

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: 20.71

2. Molar volume (cm³/mol): 82.8

3. Isotonic specific volume (90.2K ): 198.2

4. Surface tension (dyne/cm): 32.8

5. Polarizability (10^-24cm³)：8.21

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 51.2

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^[11] Stable

2. Incompatible substances ^[12] Strong acid, strong alkali, strong oxidizing agent, strong reducing agent

3. Conditions to avoid contact^[13] Heating

4. Polymerization hazard^[14] No polymerization

5. Decomposition products^[15] Hydrogen cyanide, hydrogen chloride

Storage method

Storage Precautions^[16] Store in a cool, well-ventilated dedicated warehouse. Implement the system of “dual people to send and receive, and double to keep”. Keep away from fire and heat sources. The storage temperature does not exceed 25°C and the relative humidity does not exceed 75%. Keep container tightly sealed. They should be stored separately from oxidants, acids, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Originated from the reaction of acrylonitrile and hydrogen chloride. Under cooling, dry hydrogen chloride is passed into acrylonitrile. The hydrogen chloride is quickly absorbed and reacted. Ventilation is stopped when the reaction liquid slowly increases in weight and reaches the theoretical amount. Collect the 68-71°C (2.13kPa) fraction by distillation, wash with 10% sodium carbonate, and dry with anhydrous sodium sulfate. Re-distill the 70-71°C (2.13kPa) fraction to obtain the finished product. The yield is 80%.

Purpose

1. Used for drug and polymer synthesis.

2. Used as an intermediate in organic synthesis. ^[17]

Resource:allhdi.com

3,5-Dibromopyridine

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	06SL
Molecular formula	C5H3Br2N
Molecular weight	236.90
label	None yet

Numbering system

CAS number:625-92-3

MDL number:MFCD00014634

EINECS number:210-916-4

RTECS number:None

BRN number:108477

PubChem number:24861148

Physical property data

1. Characteristics: slightly white lens powder.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 110-113

5. Boiling point (ºC,Normal pressure): 222

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

7. Refractive Index: Undetermined

8. Flashpoint (ºC): 84

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): 0.16

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

13. Heat of combustion (KJ/mol): 44.0

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: 2.73

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

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

19. Solubility: Not soluble in water.

Toxicological data

None yet

Ecological data

For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 39.72

2. Molar Volume (cm³/mol):115.0

3. isotonic ratio (90.2K)：302.4

4. Surface Tension (dyne/cm）：47.7

5. Polarization Rate（10^-24cm³):15.74

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 68.8

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

Keep away from oxides and alkalis.

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

2,3,5-trimethylpyridine

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	07AP
Molecular formula	C8H11N
Molecular weight	121.18
label	2,3,5-Collidine, 2,3,5-Trimethylpyridine, 2,3,5-Trimethylpyridine, Omeprazole intermediates, Solvent

Numbering system

CAS number:695-98-7

MDL number:MFCD00126840

EINECS number:211-786-1

RTECS number:None

BRN number:108832

PubChem number:24873685

Physical property data

1. Characteristics: colorless liquid.

2. Density (g/mL,25/4℃): 0.931

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

4. Melting point (ºC):

5. Boiling point (ºC,Normal pressure): 184

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

7. Refractive index: 1.508

8. Flashpoint (ºC): 74

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: Undetermined .

Toxicological data

None yet

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not release material into the environment without government permission.

Molecular structure data

1. Molar refractive index: 38.81

2. Molar volume(m³/ mol）：131.4

3. isotonic ratio(90.2K）：314.3

4. Surface Tension（dyne/cm)：32.6

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:15.38

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 12.9

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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 and place Store in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

Used as an intermediate for the drug omeprazole, Also available as a A good solvent.

Resource:allhdi.com

Trifluoroacetaldehyde hemiethyl acetate

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	04T8
Molecular formula	C4H7F3O2
Molecular weight	144.09
label	1-ethoxy-2,2,-trifluoroethanol, Trifluoroacetaldehyde hemiethyl acetate, Trifluoroacetal hemiethyl acetal, TECH., CONTAINS 5-10% WATER, 1-ethoxy-2,2,2-trifluoroethanol, 1-ethoxy-2,2,2-trifluoro-ethano, Fluoral ethyl hemiacetal, fluoralethylhemiacetal, PERFLUOROACETALDEHYDE ETHYL HEMIACETAL, TFAL-ETOH, TRIFLUOROACETALDEHYDE ETHYL HEMIACETAL, TRIFLUOROACETALDEHYDE HEMIETHYLACETAL, 1-ETHOXY-2,2,2-TRIFLUOROETHANOL

Numbering system

CAS number:433-27-2

MDL number:MFCD00000402

EINECS number:207-086-0

RTECS number:KK9000000

BRN number:906797

PubChem number:24864314

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.221

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

Melting point (��C):Not available

Boiling point (ºC, normal pressure): 104-105

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.342

Flash Point (ºC): 39

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

Solubility:Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

1、 Molar refractive index:24.27

2、 Molar volume（m³/mol)：115.1

3、 Isotonic specific volume (90.2K):248.6

4、 Surface tension（dyne/cm)：21.7

5、 Polarizability(10^-24cm³）：9.62

Molecular structure data

None yet

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 29.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 80.4

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. Uncertain chemical bond establishmentNumber of ��centers: 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

N,N-diethyl o-toluidine

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	069C
Molecular formula	C11H17N
Molecular weight	163.26
label	2-(diethylamino)toluene, 2-Methyl-N,N-diethylaniline, N,N-diethyl o-methylaniline, (diethylamine)toluene

Numbering system

CAS number:606-46-2

MDL number:None

EINECS number:210-119-1

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Physical property data:
1. Character:Colorless or light yellow oily liquid.

2. Boiling point (ºC,100.7kpa):208-209

3. Solubility:Soluble in ethanol and ether, insoluble in water.

4. Toxicity:Poisonous.

Toxicological data

None yet

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:54.65

2, Molar volume (m³/mol): 176.7

3, Isotonic specific volume (90.2K ):426.5

4, Surface tension (dyne/ cm):33.9

5、 Polarizability (10^-24cm³): 21.66

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: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 118

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13.Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

1. Storage

Should be sealed in a cool place Store in light place.

Synthesis method

2. Brief description of production method

From o-toluidine and ethyl bromide Derived from the reaction of alkanes.

Purpose

3. Purpose

Used in organic synthesis.

Resource:allhdi.com

1,6-dimethylnaphthalene

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05UY
Molecular formula	C12H12
Molecular weight	156.22
label	aromatic compounds

Numbering system

CAS number:575-43-9

MDL number:MFCD00004039

EINECS number:209-385-1

RTECS number:None

BRN number:1854429

PubChem number:24869400

Physical property data

1. Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25/4℃): 1.0021

3. Refractive index (nD20): 1.6166

4. Flash point (℃): 112

5. Melting point (℃): -16

6. Boiling point (ºC): 265

7. Boiling point (ºC, 2.0kpa): 130～135

8. Relative density (20℃, 4℃): 1.0019

9. Refractive index at room temperature (n²⁵): 1.6050

10. Liquid phase standard hot melt (J·mol^-1·K^-1): 280.0

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 53.74

2. Molar volume (cm³/mol): 156.0

3. Isotonic specific volume (90.2K): 386.3

4. Surface tension (dyne/cm): 37.5

5. Polarizability (10^-24cm³): 21.30

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: 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: 12

8. Surface charge: 0

9. Complexity: 150

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. Exists in oriental tobacco leaves and smoke.

Storage method

1. Storage

Should be kept sealed in a cool place.

Synthesis method

1. Tobacco: OR, 57.

Purpose

2. Use

Used in organic synthesis.

Resource:allhdi.com

Mephenanthridine bromide

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	05C6
Molecular formula	C20H18BrN3
Molecular weight	380.28
label	3,8-Diamino-5-methyl-6-phenylphenanthridinium bromide, Trypadine

Numbering system

CAS number:518-67-2

MDL number:MFCD00167039

EINECS number:208-253-0

RTECS number:SF7960500

BRN number:3833041

PubChem ID:None

Physical property data

1. Character:Undetermined

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

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

4. Melting point (ºC):243-248

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

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

7. Refractive index: Undetermined

8. Flash Point (ºC): 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/Logarial value of partition coefficient for water: undetermined

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

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

19. Solubility:Undetermined

Toxicological data

Acute toxicity: mice subcutaneouslyLD50：61mg/kg, no details except lethal dose;

Mouse transvenousLD50: 7300ug/kg, no details except lethal dose;

Guinea Pig Meridian Muscle��LD50：10 mg/kg/5D-I, liver –Fatty liver lentiform degeneration;

Ecological data

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

Molecular structure data

None yet

Compute chemical data

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

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: 13

6. Topological molecule polar surface area 55.9

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 406

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: 2

Properties and stability

Bitter taste. Hygroscopic. Sensitive to light. Maximum absorption wavelength (in methanol)523～528nm. Irritating.

Storage method

should be sealed with argon gas0℃ Following drying Keep away from light.

Synthesis method

None yet

Purpose

For biochemical research. Fluorescent detectors for nucleic acids. Organic Synthesis. medicine. Surfactant testing.

Resource:allhdi.com

3-methylhexane

Published by BDMAEE on 2024-03-26 | Permalink

Structural formula

Business number	0600
Molecular formula	C7H16
Molecular weight	100.21
label	2-Ethylpentane, 2-Ethylpentane

Numbering system

CAS number:589-34-4

MDL number:MFCD00009408

EINECS number:209-643-3

RTECS number:None

BRN number:1718739

PubChem number:24885173

Physical property data

1. Physical property data

1. Properties: colorless flammable liquid, irritating.

2. Density (g/mL, 25/4℃): 0.687

3. Refractive index (nD20): 1.3860

4. Flash point (℃): (closed cup) -3℃

5. Melting point (℃): -119.4

6. Boiling point (ºC): 92

7. Solubility: Miscible with ether, acetone, benzene, and chloroform, soluble in ethanol, and insoluble in water.

8. Critical temperature (K): 262.05

9. Critical pressure (MPa): 2.81

10. Critical density (g·cm^-3): 0.248

11. Critical volume (cm³·mol^-1): 404

12. Critical compression factor: 0.256

13. Eccentricity factor: 0.322

14. Solubility parameter (J·cm^-3)^0.5: 15.020

15. van der Waals area (cm²·mol^-1): 1.098×10¹⁰

16. van der Waals volume (cm³·mol^-1): 78.480

17. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4849.84

18. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -191.38

19. Gas phase standard entropy (J·mol^-1·K^-1): 426.1

20. Gas phase standard formation free energy (kJ·mol^-1): 5.3

21. Gas phase standard hot melt (J·mol^-1 sup>·K^-1): 163.59

22. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4814.78

23. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -226.44

24. Liquid phase standard entropy (J· mol^-1·K^-1): 309.6

25. Liquid phase standard free energy of formation (kJ·mol^-1)：-4.7

26. Liquid phase standard��Melt(J·mol^-1·K^-1): 218.8

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.43

2. Molar volume (cm³/mol) 144.4

3. Isotonic specific volume (90.2K) : 308.0

4. Surface tension (dyne/cm): 20.6

5. Polarizability (10-24cm3): 13.65

Compute chemical data

IV. Calculated chemical data:

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Topological molecular polar surface area (TPSA): 0

6. Number of heavy atoms: 7

7. Surface charge: 0

8. Complexity: 31

9. Number of isotope atoms: 0

10. Determine the number of atomic stereocenters: 0

11. Uncertain number of atomic stereocenters: 1

12. Determine the number of chemical bond stereocenters: 0

13. Number of uncertain stereocenters of chemical bonds: 0

14. Number of covalent bond units: 1

Properties and stability

1. Exist in flue-cured tobacco leaves and smoke.

Storage method

2. Storage

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

Synthesis method

Tobacco: FC, 40

Purpose

3. Use

Used in organic synthesis. Oil solvents. Gas chromatography standards.

Resource:allhdi.com