Heptyl Acetate Heptyl Acetate

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:112-06-1

MDL number:MFCD00027311

EINECS number:203-932-8

RTECS number:AH9901000

BRN number:None

PubChem number:24901134

Physical property data

1. Physical property data

1. Properties: colorless liquid. Pleasant pear fruity aroma.

2. Density (g/mL, 25/4℃): 0.8656

3. Relative density (20℃, 4℃): 0.8697

4 . Melting point (ºC): -50.2

5. Boiling point (ºC, 0.67kpa or 5 mmHg): 192.4

6. Refractive index at room temperature (n²⁰): 1.4148

7. Refractive index at room temperature (n²⁵): 1.4127

8. Specific rotation (ºC): Uncertain

9. Autoignition point or ignition temperature (ºC) is uncertain

10. Vapor pressure (kPa, 25ºC): Uncertain

11. Saturated vapor pressure (kPa , 60ºC): Uncertain

12. Heat of combustion (KJ/mol): Uncertain

13. Critical temperature (ºC): Uncertain

14 . Critical pressure (KPa): Uncertain

15. Log value of oil-water (octanol/water) partition coefficient: Uncertain

16. Explosion upper limit (%, V/V ): Uncertain

17. Lower explosion limit (%, V/V): Uncertain

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

Toxicological data

Rat acute oralLD50, rabbit chronic skinLD50 exceeds 5g/kg. Applying large doses to rabbit skin for 1 day will cause mild irritation. Its 8% petroleum jelly paste was applied to human skin, and no irritation or allergic reaction was found for two days.

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 45.451

2. Molar volume (cm³/mol): 180.5

3. Isotonic specific volume (90.2K): 414.9

4. Surface tensionForce (dyne/cm): 27.8

5. Polarizability (10^-24cm³): 18.04

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: 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

None yet

Storage method

Inflammable materials should be stored in a cool warehouse.

Synthesis method

The product can be obtained by acid-catalyzed esterification of n-heptanol with ethanol or acetic anhydride.

Purpose

It has been used in flavors for nearly a hundred years. It is used as a raw material for beverages, cold drinks, candies, baked goods, wine, tobacco and other flavors. It is also widely used in daily chemical flavors and is used as soap flavor, detergent flavor, perfume flavor and cream flavor. wait.