Ethyl caprate Ethyl caprate

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:110-38-3

MDL number:MFCD00009581

EINECS number:203-761-9

RTECS number:HD9420000

BRN number:1762128

PubChem number:24901074

Physical property data

1. Properties: colorless oily liquid. It has a fruity and winey aroma, with aromas like pear and brandy.

2. Density (g/mL, 25℃): 0.863

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

4. Melting point (ºC): -20

5. Boiling point (ºC, normal pressure): 241.5

6. Relative density (20℃, 4℃): 0.8650

7. Refractive index _(n²⁰_D): 1.425

8. Flash point (ºC) ：102

9. Relative density (25℃, 4℃): 0.8609

10. Refractive index at room temperature (n²⁰): 1.4257

11. Refractive index at room temperature (n²⁵): 1.4238

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. Logarithmic 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: Insoluble in water, glycerin, propylene glycol, soluble in ethanol, ether, and chloroform.

Toxicological data

1. Irritation: Rabbit skin standard Drez eye dye test: 500mg/24H Mild irritation.

Ecological data

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 59.41

2. Molar volume (cm³/mol): 230.0

3. Isotonic specific volume (90.2K): 534.3

4. Surface tension (dyne/cm): 29.0

5. Polarizability (10^-24cm³): 23.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

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. 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. It does not decompose under normal temperature and pressure. Avoid contact with oxidants, reducing agents, acids and alkalis.

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

2. Naturally found in brandy.

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, 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

1. It is prepared by esterification of capric acid and ethanol according to the conventional method.

2. It is obtained by esterification and distillation of capric acid and absolute ethanol in the presence of hydrochloric acid or sulfuric acid.

3. Tobacco: FC, 18.

Purpose

Ethyl caprate has a coconut-like aroma and is mainly used to prepare food flavors. Aliphatic carboxylic acid ethyl esters similar to this product, such as ethyl caprylate, ethyl nonanoate, and ethyl laurate are also used as flavors. Sometimes the commercial product ethyl laurate is referred to as a mixed ester. Caprylic acid (C8), capric acid (C10), lauric acid (C12), myristic acid (C14), and palmitic acid (C16) exist in coconut oil in the form of glycerides, of which the content of laurin glyceride is 45- 51%. In the presence of sulfuric acid, ethyl laurate can be obtained by transesterification of ethanol and coconut glyceryl ester, which is used to prepare perfume flavors, soap flavors, and food flavors.