Phenethyl formate Phenethyl formate
Structural formula
| Business number | 02QC |
|---|---|
| Molecular formula | C9H10O2 |
| Molecular weight | 150.17 |
| label |
2-phenylethyl formate, 2-Phenylethyl formate, Benzeneethanol formate, Benzylcarbinylformate |
Numbering system
CAS number:104-62-1
MDL number:MFCD00021046
EINECS number:203-220-7
RTECS number:LQ9400000
BRN number:2044524
PubChem number:24901356
Physical property data
1. Properties: colorless liquid with a rose aroma, similar to hyacinth and chrysanthemum aroma, with a slight sweetness like unripe plums.
2. Density (g/mL, 25℃): 1.058
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): 226,94ºC (1.2kpa)
6. Boiling point (ºC, kPa): Undetermined
7. Refractive index (n20D): 1.5075
8. Flash point (ºC): 91
9. Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturation vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol ): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (polymer) Log value of the partition coefficient (alcohol/water): Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V ): Undetermined
19. Solubility: Slightly soluble in water, soluble in most commonly used organic solvents.
Toxicological data
Acute toxicity: rat oral LD50: 3220mg/kg; rabbit skin contact LD50: >5mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 42.36
2. Molar volume (cm3/mol): 142.4
3. Isotonic specific volume (90.2K ): 352.2
4. Surface tension (dyne/cm): 37.3
5. Polarizability (10-24cm3): 16.79
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.1
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 4
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: 106
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. Found in flue-cured tobacco leaves, burley tobacco leaves, and oriental tobacco leaves.
Storage method
None yet
Synthesis method
1. Obtained from the direct esterification of phenylethyl alcohol and formic acid.
2. Tobacco: BU, 56; OR, 57, 26; FC, 40., 18.
Purpose
1. Can be used in daily chemical flavor formulas and food flavor formulas.
