CAS No.1007-32-5,1-PHENYL-2-BUTANONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1007-32-5
Name:	1-PHENYL-2-BUTANONE
Article Data:	160

Formula:	C₁₀H₁₂O
Molecular Weight:	148.205
Synonyms:	1-Phenyl-2-butanone;Benzyl ethyl ketone;Ethyl benzyl ketone;NSC 133447;1-Phenylbutan-2-one;Benzyl ethyl ketone; Ethyl benzyl ketone;
EINECS:	213-752-1
Density:	0.972 g/cm³
Melting Point:	72-73 °C
Boiling Point:	228.1 °C at 760 mmHg
Flash Point:	90.6 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	17.07000
LogP:	2.20820

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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