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433211-87-1

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Basic Information
CAS No.: 433211-87-1
Name: Ethyl 4-(4-oxocyclohexyl)benzoate
Molecular Structure:
Molecular Structure of 433211-87-1 (Ethyl 4-(4-oxocyclohexyl)benzoate)
Formula: C15H18O3
Molecular Weight: 246.306
Synonyms: 4-[4-(Ethoxycarbonyl)phenyl]cyclohexanone;Ethyl 4-(4-oxocyclohexyl)benzoate;
Density: 1.112g/cm3
Boiling Point: 384.091 °C at 760 mmHg
Flash Point: 169.712 °C
PSA: 43.37000
LogP: 3.09000
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Specification

The Ethyl 4-(4-oxocyclohexyl)benzoate, with cas registry number 433211-87-1, has the systematic name of ethyl 4-(4-oxocyclohexyl)benzoate. And it is also called benzoic acid, 4-(4-oxocyclohexyl)-, ethyl ester.

Physical properties about this chemical are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 104; (6)ACD/BCF (pH 7.4): 104; (7)ACD/KOC (pH 5.5): 969; (8)ACD/KOC (pH 7.4): 969; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 68.651 cm3; (15)Molar Volume: 221.535 cm3; (16)Polarizability: 27.215×10-24cm3; (17)Surface Tension: 41.298 dyne/cm; (18)Enthalpy of Vaporization: 63.272 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCOC(=O)c1ccc(cc1)C2CCC(=O)CC2
(2)InChI: InChI=1/C15H18O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-6,12H,2,7-10H2,1H3
(3)InChIKey: AVTIPFKCYBJCJO-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C15H18O3/c1-2-18-15(17)13-5-3-11(4-6-13)12-7-9-14(16)10-8-12/h3-6,12H,2,7-10H2,1H3
(5)Std. InChIKey: AVTIPFKCYBJCJO-UHFFFAOYSA-N