Propiophenone Propiophenone

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:93-55-0

MDL number:MFCD00009309

EINECS number:202-257-6

RTECS number:UG7175000

BRN number:606215

PubChem number:24887922

Physical property data

1. Properties: Colorless to light amber leaf-shaped crystals or liquid. Has a strong and long-lasting aroma.

2. Density (g/mL, 25/4℃): 1.157 (solid), 1.0105 (liquid)

3. Relative density (20℃, 4℃): 1.0096

4. Melting point (ºC): 19

5. Boiling point (ºC, normal pressure): 217.5

6. Relative density (25℃, 4℃ ): 1.0053

7. Refractive index _(n²⁰_D): 1.5269

8. Flash point (ºC): 999. Refractive index at room temperature (n²⁰): 1.526910. Refractive index at room temperature (n²⁵): 1.524511. Gas phase standard combustion heat (enthalpy) (kJ· mol^-1): -4862.012. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -108.713. Liquid phase standard heat of combustion (enthalpy) (kJ ·mol^-1): -4803.514. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -167.215. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Miscible with methanol, absolute ethanol, ether, benzene, toluene, insoluble in water, glycerin, ethylene glycol, Propylene glycol.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.91

2. Molar volume (cm³/mol): 137.4

3. Isotonic specific volume (90.2K ): 332.2

4. Surface tension (dyne/cm): 34.1

5. Polarizability (10-24cm3): 16.21

Compute chemical data

1. Calculation of hydrophobic parametersTest value (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Yes Number of rotational chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 10

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

1. Found in flue-cured tobacco leaves.

Storage method

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

Synthesis method

1. Obtained from the condensation of benzene and propionyl chloride; hydrolysis. Put benzene and anhydrous aluminum trichloride into the glass-lined reaction pot, stir and cool to 10°C, and add dropwise the mixture of propionyl chloride and anhydrous benzene. After the dripping is completed, slowly raise the temperature to 20°C and maintain it for 1 hour. Add the reaction solution to ice water, stir and hydrolyze below 30°C. Leave to separate the oil layer, wash with sodium hydroxide solution, then wash with water until neutral, distill under reduced pressure, collect the 112-120°C (4.0kPa) fraction, which is phenyl acetone, with a yield of 85%.

2. Tobacco: FC, 18.

Purpose

1. Used in organic synthesis, as an intermediate for the drugs metoin and cholerol and as a perfume fixative.

2. Used in spices and for the synthesis of ephedrine and related compounds.