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.