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Basic Information
CAS No.: 40463-09-0
Name: 4-methyl-1-phenylpentan-3-one
Article Data: 49
Molecular Structure:
Molecular Structure of 40463-09-0 (4-methyl-1-phenylpentan-3-one)
Formula: C12H16O
Molecular Weight: 176.258
Synonyms: 2-Methyl-5-phenyl-3-pentanone;4-Methyl-1-phenyl-3-pentanone;Isopropyl phenethyl ketone;
EINECS: 254-930-9
Density: 0.948 /cm3
Boiling Point: 254.8 °C at 760 mmHg
Flash Point: 101 °C
PSA: 17.07000
LogP: 2.84430
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Specification

The 4-Methyl-1-phenylpentan-3-one, with the CAS registry number 40463-09-0, is also known as 3-Pentanone, 4-methyl-1-phenyl-. Its EINECS number is 254-930-9. This chemical's molecular formula is C12H16O and formula weight is 176.25484. What's more, its IUPAC name and systematic name are the same which is called 4-methyl-1-phenylpentan-3-one.

Physical properties about 4-Methyl-1-phenylpentan-3-one are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.04; (6)ACD/BCF (pH 7.4): 51.04; (7)ACD/KOC (pH 5.5): 580.92; (8)ACD/KOC (pH 7.4): 580.92; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 54.32 cm3; (14)Molar Volume: 185.7 cm3; (15)Surface Tension: 33 dyne/cm; (16)Density: 0.948 g/cm3; (17)Flash Point: 101 °C; (18)Enthalpy of Vaporization: 49.22 kJ/mol; (19)Boiling Point: 254.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0169 mmHg at 25°C.

Preparation of 4-Methyl-1-phenylpentan-3-one: this chemical can be prepared by phenethylmagnesium bromide and isobutyric acid; lithium salt. This reaction will need reagent N,N-diphenyl-p-methoxyphenylchloromethyleniminium chloride obtained in situ; Grignard reagent and solvent CH2Cl2; tetrahydrofuran. The reaction time is 1 hour with reaction temperature of -30 ℃. The yield is about 88%.



You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C(=O)CCC1=CC=CC=C1
(2)InChI: InChI=1S/C12H16O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
(3)InChIKey: QATHVLKLWVUSRC-UHFFFAOYSA-N