Heptyl Acetate Heptyl Acetate
Structural formula
| Business number | 034Y |
|---|---|
| Molecular formula | C9H18O2 |
| Molecular weight | 158.24 |
| label |
1-ethylpentyl acetate, Heptyl acetate, n-heptyl acetate, n-heptyl acetate, 1-Heptyl acetate, food additives, Flavor enhancer |
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.