Methyl octanoate Methyl octanoate

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:111-11-5

MDL number:MFCD00009551

EINECS number:203-835-0

RTECS number:RH0778000

BRN number:1752270

PubChem number:24855765

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.8775

3. Relative density (25℃, 4℃): 0.8068⁹⁹

4. Melting point (ºC): -40

5. Boiling point (ºC, normal pressure): 193~194

6. Relative density (20℃, 4 ℃): 0.8775

7. Refractive index _(n²⁰_D): 1.418

8. Flash point (ºC): 73

9. Refractive index at room temperature (n²⁰): 1.4170

10. Gas phase standard heat of combustion (enthalpy) (kJ·mol^-1): -5580.16

11. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -533.88

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5523.76

13. Liquid phase standard claimed heat (enthalpy) )( kJ·mol^-1): -590.28

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: Insoluble in water, easily soluble in ethanol and ether.

Toxicological data

1. Acute toxicity: mouse intravenous LDLO: 48mg/kg

Ecological data

This substance may be harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 45.51

2. Molar volume (cm³/mol): 180.5

3. Isotonic specific volume (90.2K): 414.9

4. Surface tension (dyne/cm): 27.8

5, Polarizability (10^-24cm³): 18.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 99.7

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 Number: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. It does not decompose under normal temperature and pressure. It is forbidden to come into contact with strong oxidants, strong reducing agents, strong acids and strong alkali.

2. Exist in flue-cured tobacco leaves and oriental tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, acids and alkalis, 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

1. Obtained from the alcoholysis of coconut oil fatty acids in the presence of hydrochloric acid gas.
2. Obtained from the esterification of octanoic acid and methanol.

3. Tobacco: OR, 26; FC, 9, 18, 40.

Purpose

It is mainly used to prepare pineapple, berry and fruit flavors and is organically synthesized.