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Basic Information
CAS No.: 5359-04-6
Name: Ethanone, 1-[4-(1-methylethenyl)phenyl]- (9CI)
Article Data: 9
Molecular Structure:
Molecular Structure of 5359-04-6 (Ethanone, 1-[4-(1-methylethenyl)phenyl]- (9CI))
Formula: C11H12O
Molecular Weight: 160.216
Synonyms: Acetophenone,4'-isopropenyl- (7CI,8CI);1-(4-Isopropenylphenyl)ethanone;1-[4-(1-Methylethenyl)phenyl]ethanone;4-Acetyl-a-methylstyrene;p-Isopropenylacetophenone;1-[4-(Prop-1-en-2-yl)phenyl]ethanone;
Density: 0.96 g/cm3
Melting Point: 53 °C
Boiling Point: 266.4 °C at 760 mmHg
Flash Point: 108.8 °C
PSA: 17.07000
LogP: 2.92230
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Specification

The Ethanone,1-[4-(1-methylethenyl)phenyl]-, with the CAS registry number 5359-04-6, is also known as 1-(4-Isopropenylphenyl)ethanone. It belongs to the product category of Acetylgroup. This chemical's molecular formula is C11H12O and molecular weight is 160.21. What's more, its systematic name is 1-(4-prop-1-en-2-ylphenyl)ethanone.

Physical properties of Ethanone,1-[4-(1-methylethenyl)phenyl]- are: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.7; (4)ACD/LogD (pH 7.4): 2.7; (5)ACD/BCF (pH 5.5): 66.21; (6)ACD/BCF (pH 7.4): 66.21; (7)ACD/KOC (pH 5.5): 699.89; (8)ACD/KOC (pH 7.4): 699.89; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 50.48 cm3; (15)Molar Volume: 166.7 cm3; (16)Polarizability: 20.01×10-24cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 108.8 °C; (20)Enthalpy of Vaporization: 50.44 kJ/mol; (21)Boiling Point: 266.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00864 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=C)C1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C11H12O/c1-8(2)10-4-6-11(7-5-10)9(3)12/h4-7H,1H2,2-3H3
(3)InChIKey: WMVUYUVKNFDYAF-UHFFFAOYSA-N