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2550-27-8

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Basic Information
CAS No.: 2550-27-8
Name: 3-Methyl-4-phenylbutan-2-one
Article Data: 93
Molecular Structure:
Molecular Structure of 2550-27-8 (3-Methyl-4-phenylbutan-2-one)
Formula: C11H14O
Molecular Weight: 162.232
Synonyms: 3-Methyl-4-phenyl-2-butanone;
EINECS: 219-849-5
Density: 0.958g/cm3
Melting Point: 104-105 °C
Boiling Point: 236 °C at 760 mmHg
Flash Point: 96.2 °C
PSA: 17.07000
LogP: 2.45420
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Specification

The 3-Methyl-4-phenylbutan-2-one with its cas register number is 2550-27-8. It also can be called as 2-Butanone,3-methyl-4-phenyl- and the IUPAC Name about this chemical is 3-methyl-4-phenylbutan-2-one.

Physical properties about 3-Methyl-4-phenylbutan-2-one are: (1)ACD/LogP: 2.02; (2)ACD/LogD (pH 5.5): 2.02; (3)ACD/LogD (pH 7.4): 2.02; (4)ACD/BCF (pH 5.5): 20.14; (5)ACD/BCF (pH 7.4): 20.14; (6)ACD/KOC (pH 5.5): 298.58; (7)ACD/KOC (pH 7.4): 298.58; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 17.07Å2; (11)Index of Refraction: 1.498; (12)Molar Refractivity: 49.68 cm3; (13)Molar Volume: 169.2 cm3; (14)Polarizability: 19.69x10-24cm3; (15)Surface Tension: 32.9 dyne/cm; (16)Enthalpy of Vaporization: 47.27 kJ/mol; (17)Vapour Pressure: 0.0486 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CC1=CC=CC=C1)C(=O)C
(2)InChI: InChI=1S/C11H14O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
(3)InChIKey: YEHRTTZJTORGJL-UHFFFAOYSA-N