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1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl- (68400-54-4)

Identification
Name:1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl-
Synonyms:Darocur1020;IHT-PI 185;2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropan-1-one;
CAS:68400-54-4
EINECS: 270-044-5
Molecular Formula: C14H20O2
Molecular Weight: 220.3074
InChI: InChI=1/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3
Molecular Structure: (C14H20O2) Darocur1020;IHT-PI 185;2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropan-1-one;
Properties
Density:1.009 g/cm3
Refractive index:1.511
Specification:

The 2-Hydroxy-2-methyl-1-(4-tert-butyl)phenylpropan-1-one with the cas number 68400-54-4 is also called 1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-2-hydroxy-2-methyl-. Both the systematic name and IUPAC name are 1-(4-tert-butylphenyl)-2-hydroxy-2-methylpropan-1-one. Its EINECS registry number is 270-044-5. The molecular formula is C14H20O2. This chemical should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.82; (4)ACD/LogD (pH 7.4): 2.82; (5)ACD/BCF (pH 5.5): 82.35; (6)ACD/BCF (pH 7.4): 82.35; (7)ACD/KOC (pH 5.5): 818.14; (8)ACD/KOC (pH 7.4): 818.13; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 65.43 cm3; (15)Molar Volume: 218.2 cm3; (16)Polarizability: 25.94×10-24cm3; (17)Surface Tension: 35.2 dyne/cm; (18)Enthalpy of Vaporization: 60.09 kJ/mol; (19)Vapour Pressure: 8.43×10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C(C)(C)C)C(O)(C)C
(2)InChI: InChI=1/C14H20O2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4,5)16/h6-9,16H,1-5H3
(3)InChIKey: JHXJMPVUVKIGKC-UHFFFAOYAE

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