2-Methyl-4-phenyl-2-butanol 2-Methyl-4-phenyl-2-butanol

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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

1. Characteristics: colorless or light yellow liquid with aroma.
2. Density (g/mL, 25℃): 0.966
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC ): 84-85
5. Boiling point (ºC, normal pressure): 238
6. Boiling point (ºC, 1.73kpa): 119-121℃
7. Refractive index: 1.509
8. Flash point (ºC): 110
9. Specific rotation (º): Not determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20ºC): Undetermined
12. Saturation vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil-water (octanol/water) partition coefficient pair Value: Undetermined
17. Upper explosion limit (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. 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.