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1756-31-6

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Basic Information
CAS No.: 1756-31-6
Name: 1-(3,5-di-tert-butylphenyl)ethanone
Article Data: 20
Molecular Structure:
Molecular Structure of 1756-31-6 (1-(3,5-di-tert-butylphenyl)ethanone)
Formula: C16H24O
Molecular Weight: 232.366
Synonyms: Acetophenone, 3',5'-di-tert-butyl- (6CI,7CI,8CI);1-(3,5-Di-tert-butylphenyl)ethanone;3,5-Di-tert-Butylphenylethanone;3,5-Di-tert-butylacetophenone;3',5'-Di-tert-butylacetophenone;
Density: 0.914 g/cm3
Boiling Point: 267.035 °C at 760 mmHg
Flash Point: 102.137 °C
PSA: 17.07000
LogP: 4.48420
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Specification

The Ethanone, 1-[3,5-bis(1,1-dimethylethyl)phenyl]-, with the CAS registry number 1756-31-6, is also known as Acetophenone, 3',5'-di-tert-butyl- (6CI,7CI,8CI). This chemical's molecular formula is C16H24O and molecular weight is 232.3612. What's more, its systematic name is called 1-(3,5-Di-tert-butylphenyl)ethanone.

Physical properties about Ethanone, 1-[3,5-bis(1,1-dimethylethyl)phenyl]- are: (1)ACD/LogP: 4.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 3996; (6)ACD/BCF (pH 7.4): 3996; (7)ACD/KOC (pH 5.5): 13171; (8)ACD/KOC (pH 7.4): 13171; (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: 1.486; (14)Molar Refractivity: 73.055 cm3; (15)Molar Volume: 254.339 cm3; (16)Surface Tension: 28.67 dyne/cm; (17)Density: 0.914 g/cm3; (18)Flash Point: 102.137 °C; (19)Enthalpy of Vaporization: 50.504 kJ/mol; (20)Boiling Point: 267.035 °C at 760 mmHg; (21)Vapour Pressure: 0.008 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C
(2) InChI: InChI=1/C16H24O/c1-11(17)12-8-13(15(2,3)4)10-14(9-12)16(5,6)7/h8-10H,1-7H3
(3) InChIKey: WZSMQEXDKGEYOW-UHFFFAOYAI