3-phenylpropyl isobutyrate 3-phenylpropyl isobutyrate
structural formula
| business number | 02nv |
|---|---|
| molecular formula | c13h18o2 |
| molecular weight | 206.28 |
| label |
3-phenylpropyl 2-methylpropionate, 3-phenylpropyl isobutyrate, 3-phenylpropyl isobutyrate, fema 2893, hydrocinnamyl isobutyrate, isobutyric acid 3-phenylpropyl ester, 3-phenylpropyl isobutyrate, 2-methyl-propanoic acid3-phenylpropylester, 3-phenylpropyl, isobutyric acid,3-phenyl-1-propylester, propanoicacid,2-methyl-,3-phenylpropylester |
numbering system
cas number:103-58-2
mdl number:mfcd00082227
einecs number:203-125-0
rtecs number:nq5440000
brn number:none
pubchem number:24901380
physical property data
1. properties: undetermined
2. density (g/ml, 20℃): 0.979
3. relative vapor density (g/ml, air=1) : undetermined
4. melting point (ºc): -60
5. boiling point (ºc, normal pressure): 282
6. boiling point (ºc, 5mmhg): not determined
7. refractive index: 1.486
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, 20ºc): 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
skin/eye irritation: standard dresser test: rabbit skin contact, 500mg/24h;
ecological data
none yet
molecular structure data
1. molar refractive index: 60.69
2. molar volume (cm3/mol): 208.6
3. isotonic specific volume (90.2k ): 504.9
4. surface tension (dyne/cm): 34.2
5. dielectric constant:
6. dipole moment (10-24cm3):
7. polarizability: 24.06
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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. number of heavy atoms: 15
8. surface charge: 0
9. complexity: 181
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