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.