Hexanoic acid,methyl ester

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:106-70-7

MDL number:MFCD00009510

EINECS number:203-425-1

RTECS number:MO8401400

BRN number:1744683

PubChem ID:None

Physical property data

1. Properties: Colorless liquid with pleasant smell. ^[1]

2. Melting point (℃): -71^[2]

3. Boiling point (℃): 151.2^[3]

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

5. Octanol /Water partition coefficient: 2.34^[5]

6. Flash point (℃): 45 (CC)^[6]

7. Solubility: insoluble in water, soluble in ethanol and ether. ^[7]

8. Refractive index at room temperature (n²⁰): 1.4046

9. Refractive index at room temperature (n²⁵): 1.4038²³

10. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): – 4263.20

11. Standard claimed heat (enthalpy) (kJ·mol^-1): -492.16

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -4215.17

13. Standard claims heat (enthalpy) (kJ·mol^-1): -540.20

Toxicological data

1. Acute toxicity^[8]

LD50: >5g/kg (rat oral); >5g/kg (guinea pig Transdermal)

LC50: 14000mg/m³ (mouse inhalation, 2h)

2. Irritation None Information

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[9] This substance may be harmful to the environment and is harmful to the environment. Bodies of water should be given special attention.

Molecular structure data

1. Molar refractive index: 36.25

2. Molar volume (cm³/mol): 147.5

3. Isotonic specific volume (90.2K ): 335.3

4. Surface tension (dyne/cm): 26.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.37

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: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 79

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^[10] Stable

2. Incompatible substances^[11] Strong oxidants, strong alkalis

3. Conditions to avoid contact^[12] Heating

4. Harm of aggregation^[13] No aggregation

Storage method

Storage Precautions^[14] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is produced by esterification of methanol and hexanoic acid in the presence of concentrated sulfuric acid at 130-140°C. Obtained from the alcoholysis of coconut oil.

Purpose

It is used as a spice and as an intermediate in the manufacture of detergents, emulsifiers, wetting agents, plasticizers, etc. ^[15]