Home >> Chemicals Listing >> hot product list by B  

Benzoic acid,4-(4-oxocyclohexyl)-, ethyl ester (433211-87-1)

Identification
Name:Benzoic acid,4-(4-oxocyclohexyl)-, ethyl ester
Synonyms:4-[4-(Ethoxycarbonyl)phenyl]cyclohexanone;Ethyl 4-(4-oxocyclohexyl)benzoate;
CAS:433211-87-1
Molecular Formula: C15H18O3
Molecular Weight: 246.30
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
Molecular Structure: (C15H18O3) 4-[4-(Ethoxycarbonyl)phenyl]cyclohexanone;Ethyl 4-(4-oxocyclohexyl)benzoate;
Properties
Density:1.112g/cm3
Refractive index:1.532
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

Safety Data
 

Other Product