2-methyl-4-phenyl-2-butanol 2-methyl-4-phenyl-2-butanol
structural formula
| business number | 02mv |
|---|---|
| molecular formula | c11h16o |
| molecular weight | 164.24 |
| label |
α,α-dimethylphenylpropanol, α,α-dimethylbenzenepropanol |
numbering system
cas number:103-05-9
mdl number:mfcd00004472
einecs number:203-074-4
rtecs number:el5785000
brn number:none
pubchem id:none
physical property data
- characteristics: colorless or light yellow liquid with aroma.
- density (g/ml, 25℃): 0.966
- relative vapor density (g/ml, air=1): undetermined
- melting point (ºc ): 84-85
- boiling point (ºc, normal pressure): 238
- boiling point (ºc, 1.73kpa): 119-121℃
- refractive index: 1.509
- flash point (ºc): 110
- specific rotation (º): not determined
- autoignition point or ignition temperature (ºc): not determined
- vapor pressure (mmhg, 20ºc): undetermined
- saturation vapor pressure (kpa, ºc): undetermined
- heat of combustion (kj/mol): undetermined
- critical temperature (ºc): undetermined
- critical pressure (kpa): undetermined
- oil-water (octanol/water) partition coefficient pair value: undetermined
- upper explosion limit (%, v/v): undetermined
- lower explosion limit (%, v/v): undetermined
- dissolution properties: insoluble in water, soluble in organic solvents such as ethanol.
toxicological data
acute toxicity: rat oral ld50: 2200mg/kg; rabbit skin contact ld50: 3500mg/kg;
ecological data
none yet
molecular structure data
1. molar refractive index: 51.20
2. molar volume (cm3/mol): 169.3
3. isotonic specific volume (90.2k ): 415.0
4. surface tension (dyne/cm): 36.1
5. dielectric constant:
6. dipole moment (10-24cm3):
7. polarizability: 20.29
compute chemical data
1. reference value for hydrophobic parameter calculation (xlogp): none
2. number of hydrogen bond donors: 1
3. number of hydrogen bond acceptors: 1
4. number of rotatable chemical bonds: 3
5. number of tautomers: none
6. topological molecule polar surface area 20.2
7. number of heavy atoms: 12
8. surface charge: 0
9. complexity: 123
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
obtained by grignard reaction of phenethyl magnesium bromide and acetone.
purpose
used for flavoring food and cosmetics.
