phenethyl butyrate phenethyl butyrate
structural formula
| business number | 02nr |
|---|---|
| molecular formula | c12h16o2 |
| molecular weight | 192.25 |
| label |
2-phenylethyl butyrate, 2-phenethyl butanoate |
numbering system
cas number:103-52-6
mdl number:mfcd00048718
einecs number:203-119-8
rtecs number:et5956200
brn number:none
pubchem number:24901352
physical property data
1. properties: undetermined
2. density (g/ml, 20℃): 0.998
3. relative vapor density (g/ml, air=1) : undetermined
4. melting point (ºc): undetermined
5. boiling point (ºc, normal pressure): 238
6. boiling point (ºc, kpa): not determined
7. refractive index: 1.49
8. flash point (ºc): not determined
9. specific rotation (º) : undetermined
10. autoignition point or ignition temperature (ºc): undetermined
11. vapor pressure (mmhg, 20.2ºc): undetermined
12. saturated vapor pressure (kpa, ºc): undetermined
13. heat of combustion (kj/mol): undetermined
14. critical temperature (ºc): undetermined
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: undetermined
toxicological data
1. skin/eye irritation: standard dresser test: rabbit skin contact, 500mg/24hreaction severity, slight reaction; 2. acute toxicity: rat oral ld50: 4600μl/kg; rabbit oral ldlo: 2mg/kg; rabbit skin contact ld50: >5ml/kg;
ecological data
none yet
molecular structure data
1. molar refractive index: 56.10
2. molar volume (cm3/mol): 191.7
3. isotonic specific volume (90.2k ): 467.7
4. surface tension (dyne/cm): 35.3
5. dielectric constant:
6. dipole moment (10-24cm3):
7. polarizability: 22.24
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: 6
5. number of tautomers: none
6. topological molecule polar surface area 26.3
7.chongyuan��number: 14
8. surface charge: 0
9. complexity: 160
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
none yet
synthesis method
none yet
purpose
none yet