isobutyl benzoate isobutyl benzoate
structural formula
| business number | 03ca |
|---|---|
| molecular formula | c11h14o2 |
| molecular weight | 178.23 |
| label |
2-methylpropyl benzoate, isobutyl benzoate, c6h5co2ch2ch(ch3)2, benzoic acid isobutyl ester, flavoring |
numbering system
cas number:120-50-3
mdl number:mfcd00048344
einecs number:204-401-3
rtecs number:dh4185000
brn number:2045961
pubchem number:24851706
physical property data
boiling point (ºc): 242
relative density (20℃, 4℃): 0.9990
refractive index at room temperature (n 20): 1.4934
refractive index at room temperature (n25): 1.491525.5
toxicological data
1. acute toxicity: rat oral ld50: 5600mg/kg
mouse oral ld50: 4800mg/kg
ecological data
none yet
molecular structure data
5. molecular property data:
1. molar refractive index: 51.88
2. molar volume (cm3/mol): 177.2
3. isotonic specific volume (90.2k): 4268.8
4. surface tension (dyne/cm): 34.2
5. polarizability (10-24cm3): 20.56
compute chemical data
1. hydrophobic parameter calculation reference value (xlogp): 3.6
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:
6. topological molecular polar surface area (tpsa): 26.3
7. number of heavy atoms: 13
8. surface charge: 0
9. complexity: 158
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 number: 0
14. number of uncertain stereocenters of chemical bonds: 0
15. number of covalent bond units: 1
properties and stability
none yet
storage method
none yet
synthesis method
none yet
purpose
none yet
