1-Phenyl-1-propanol 1-Phenyl-1-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:93-54-9

MDL number:MFCD00004564

EINECS number:202-256-0

RTECS number:DO5470000

BRN number:1906759

PubChem number:24887381

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20/4℃): 0.993

3. Relative vapor density (g/mL, air=1): 0.9915

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 217~219

6. Boiling point (ºC, 2kPa):

7. Refractive index _(n²⁰_D): 1.521

8. Flash point (ºC) : 90

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/water) distribution Log value of coefficient: Undetermined

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: miscible with methanol, ethanol, ether, benzene and toluene and miscible with toluene. Slightly aromatic, with a spicy and sweet taste.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 41.97

2. Molar volume (cm³/mol): 137.0

3. Isotonic specific volume (90.2K ): 339.0

4. Surface tension (dyne/cm): 37.4

5. Polarizability (10^-24cm³): 16.63

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: 10

8. Surface charge: 0

9. Complexity: 84.7

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

1. Found in tobacco leaves.

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

It is obtained by reducing phenyl acetone with potassium borohydride in ethanol. Add phenylacetone and ethanol into the reaction pot, roll in potassium borohydride in batches while cooling and stirring, add hydrochloric acid dropwise to adjust the pH to 9-9.5, and control the temperature not to exceed 30°C. After the reaction is completed, neutralize it with hydrochloric acid to neutrality, recover ethanol by distillation, cool and separate into layers, separate the water layer and perform vacuum distillation to collect the 108-116°C (2.66kPa) fraction, which is 1-phenylpropanol. The yield is 96%.

Purpose

This product is used as a spice, heat transfer medium, and is also a choleretic. When used as a drug, it is also called cholerol, which can promote bile secretion, facilitate digestion, increase appetite, expel stones, and lower blood cholesterol. Suitable for cholecystitis, biliary tract infection, cholelithiasis, biliary postoperative syndrome, and hypercholesterolemia.