Ethyl heptanoate Ethyl heptanoate

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:106-30-9

MDL number:MFCD00009538

EINECS number:203-382-9

RTECS number:MJ2087000

BRN number:1752311

PubChem ID:None

Physical property data

1. Properties: Colorless transparent liquid

2. Density (g/mL, 25℃): 0.87

3. Relative density (25℃, 4℃): 0.8630

4. Melting point (ºC): -56.1

5. Boiling point (ºC, normal pressure): 188.6

6. Boiling point (ºC, 46.6kpa ): 95

7. Refractive index: 1.4129

8. Flash point (ºC): 66

9. Refractive index at room temperature (n²⁵ ): 1.4109

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

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

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

14. Critical temperature (ºC) : 360.85

15. Critical pressure (KPa): Undetermined

16. Log 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 , miscible with alcohol, ether, and chloroform; can form an azeotropic mixture with water, with a boiling point of 98.5°C. Contains 92% ethyl heptanoate.

Toxicological data

Acute toxicity: rat oral LD50: >3460mg/kg; rabbit skin contact LD50: >5mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure 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. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.9

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: none

6. Topological molecule polar surface area 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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxidizing agents.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together.

2. Equip with corresponding varieties and quantities of fire-fighting equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Use heptanoic acid and ethanol to esterify to obtain a finished product with an ester content of more than 98%. A mixed acid consisting mainly of hexanoic acid and heptanoic acid is obtained by oxidation of secondary octanol with nitric acid. Heptanoic acid is obtained by fractionation, and then esterified with ethanol in the presence of sulfuric acid, and then washed with water and fractionated. The product is obtained by direct esterification of heptanoic acid and ethanol, and the reaction mixture is washed with water and then fractionated.

2.Prepared by the reaction of silver heptate and ethyl iodide.

3.Silver enanthate and ethanol are prepared in the presence of sulfuric acid.

Purpose

1. Used as food flavoring agent, organic synthesis and spice preparation.

2.Mainly used for apricots, cherries, pears, pineapples, grapes, peaches, raspberries, bananas, cream, cheese and other food flavors and It is used in wine flavors such as brandy, champagne, and rum; as a top fragrance, it is also used in daily chemical flavors such as fruity fragrance, cologne, and rose. In gum 340mg/kg; in baked goods 24mg/kg span>; 17mg/kg in candies, 8.5 to 20mg/kg; 7.5mg/kg in cold drinks; 6.8mg/kg in soft drinks. span>

3. Used as floral flavor, fruit flavor, tobacco, wine flavor, etc., GB-2760-96 stipulates that it is allowed to be used as edible flavor, mainly used for preparing cherries, grapes, etc. , cognac, cheese, blueberry and berry flavors.