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[1,1'-Bicyclohexyl]-4-one,4'-(4-methylphenyl)-, trans- (125962-80-3)

Identification
Name:[1,1'-Bicyclohexyl]-4-one,4'-(4-methylphenyl)-, trans-
Synonyms:4'-Tolylbicyclohexyl-4-one;
CAS:125962-80-3
Molecular Formula: C19H26O
Molecular Weight: 270.41
InChI: InChI=1/C19H26O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h2-5,16-18H,6-13H2,1H3
Molecular Structure: (C19H26O) 4'-Tolylbicyclohexyl-4-one;
Properties
Flash Point: 176.085°C
Boiling Point: 407.674°C at 760 mmHg
Density:1.026
Refractive index:1.541
Specification:

The cas register number of 4'-Tolylbicyclohexyl-4-one is 125962-80-3. It also can be called as trans-4'-(4-Methylphenyl)-[1,1'-bicyclohexyl]-4-one and the Systematic name about this chemical is 4'-(4-methylphenyl)-1,1'-bi(cyclohexyl)-4-one.

Physical properties about 4'-Tolylbicyclohexyl-4-one are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 1; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 17.07Å2; (6)Index of Refraction: 1.541; (7)Molar Refractivity: 82.784 cm3; (8)Molar Volume: 263.515 cm3; (9)Polarizability: 32.818x10-24cm3; (10)Surface Tension: 40.027 dyne/cm; (11)Enthalpy of Vaporization: 65.959 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3CCC(C2CCC(c1ccc(cc1)C)CC2)CC3
(2)InChI: InChI=1/C19H26O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h2-5,16-18H,6-13H2,1H3
(3)InChIKey: KPISRXVEAOLMIF-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C19H26O/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-12-19(20)13-11-18/h2-5,16-18H,6-13H2,1H3
(5)Std. InChIKey: KPISRXVEAOLMIF-UHFFFAOYSA-N

Flash Point: 176.085°C
Usage:Intermediates of Liquid Crystals
Safety Data
 

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