Propiophenone Propiophenone
Structural formula
| Business number | 026G |
|---|---|
| Molecular formula | C9H10O |
| Molecular weight | 134.18 |
| label |
1-phenyl-1-propanone, phenylethyl ketone, phenylethyl ketone, propionylbenzene, Ethyl phenyl ketone, 1-Phenyl-1-propanone, Propionyl benzene |
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 (n20D): 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.
