2-Methyl-1-phenyl-2-propanol 2-Methyl-1-phenyl-2-propanol

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:100-86-7

MDL number:MFCD00004465

EINECS number:202-896-0

RTECS number:SG8050000

BRN number:1855608

PubChem number:24850290

Physical property data

1. Properties: Low melting point white crystal, which can become colorless to light yellow liquid under supercooling. Has a floral aroma and sweet vanilla flavor.

2. Density (g/mL, 25℃): 0.974

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 23-25 ​​

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 10mmHg): 94-96

7. Refractive index: 1.514

8. Flash point (ºC): 92

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

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) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V ): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in most non-volatile oils, mineral oil and propylene glycol , insoluble in glycerin and water.

Toxicological data

Acute toxicity: Rat oral LD50: 1280mg/kg; Rabbit skin contact LD50: >5mg/kg; Guinea pig oral LD50: 988mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 46.56

2. Molar volume (cm³/mol): 152.8

3. Isotonic specific volume (90.2K ): 375.2

4. Surface tension (dyne/cm): 36.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.46

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 112

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

Low melting point white crystal, which can become colorless to light yellow liquid under supercooling. Has a floral aroma and sweet vanilla flavor. Soluble in most non-volatile oils, mineral oil and propylene glycol, insoluble in glycerin and water.

Storage method

Store in a cool and dark place.

Synthesis method

It is obtained by the addition reaction of acetone and benzyl magnesium chloride or benzyl magnesium bromide, followed by hydrolysis and distillation under reduced pressure.

Purpose

Prepare floral fragrances, such as lily, narcissus, jasmine, lily of the valley and other high-end floral fragrances. Its acetate has a refreshing aroma, making it particularly valuable. It is commonly used in floral fragrances such as hyacinth, lily, and jasmine.