Basic information
- Name:
2-Butanone, 1-phenyl-
- Superlist Name:
- 1-Phenyl-2-butanone
- CAS No.:
1007-32-5
- Molecular Structure:
- Formula:
- C10H12O
- Molecular Weight:
- 148.2
- Synonyms:
- 1-Phenyl-2-butanone;Benzyl ethyl ketone;Ethyl benzyl ketone;NSC 133447;1-Phenylbutan-2-one;Benzyl ethyl ketone; Ethyl benzyl ketone;
- Density:
- 0.972 g/cm3
- Boiling Point:
- 228.1 °C at 760 mmHg
- Flash Point:
- 90.6 °C
- Hazard Symbols:
Xn- Risk Codes:
- 22
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Specification
The 1-Phenyl-2-butanone, with the CAS registry number 1007-32-5 and EINECS registry number 213-752-1, has the systematic name and IUPAC name of 1-phenylbutan-2-one. It is harmful if swallowed, so you should be cautious while dealing with it. And the molecular formula of the chemical is C10H12O.
The characteristics of 1-Phenyl-2-butanone are as followings: (1)ACD/LogP: 1.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.97; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 18.51; (6)ACD/BCF (pH 7.4): 18.51; (7)ACD/KOC (pH 5.5): 281.11; (8)ACD/KOC (pH 7.4): 281.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 45.09 cm3; (15)Molar Volume: 152.3 cm3; (16)Polarizability: 17.87×10-24cm3; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 0.972 g/cm3; (19)Flash Point: 90.6 °C; (20)Enthalpy of Vaporization: 46.46 kJ/mol; (21)Boiling Point: 228.1 °C at 760 mmHg; (22)Vapour Pressure: 0.075 mmHg at 25°C.
Uses of 1-Phenyl-2-butanone: It can react with methanol to produce 2-methyl-3-phenyl-propionic acid methyl ester. This reaction will need reagent NaI and NaOH with electrochemical reaction. The reaction temperature is 30°C, and the yield is about 78%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Cc1ccccc1)CC
(2)InChI: InChI=1/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
(3)InChIKey: GKDLTXYXODKDEA-UHFFFAOYAG
