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81929-47-7

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Basic Information
CAS No.: 81929-47-7
Name: 4-Pentylphenyl-4'-Trans-HeptylcyclohexylBenzoate
Molecular Structure:
Molecular Structure of 81929-47-7 (4-Pentylphenyl-4'-Trans-HeptylcyclohexylBenzoate)
Formula: C31H44O2
Molecular Weight: 448.68
Synonyms: (4-pentylphenyl) 4-(4-heptylcyclohexyl)benzoate;4-Pentylphenyl 4-trans-(4-heptylcyclohexyl)benzoate;4-Pentylphenyl-4'-Trans-HeptylcyclohexylBenzoate;
Density: 0.983 g/cm3
Boiling Point: 560.656 °C at 760 mmHg
Flash Point: 236.398 °C
PSA: 26.30000
LogP: 9.27280
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Specification

The 4-Pentylphenyl 4-trans-(4-heptylcyclohexyl)benzoate, with the CAS registry number 81929-47-7, has the systematic name of (4-pentylphenyl) 4-(4-heptylcyclohexyl)benzoate. It should be stored at dry and cool environment. And the molecular formula of the chemical is C31H44O2.

The characteristics of 4-Pentylphenyl 4-trans-(4-heptylcyclohexyl)benzoate are as followings: (1)ACD/LogP: 11.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.338; (4)ACD/LogD (pH 7.4): 11.338; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 139.698 cm3; (15)Molar Volume: 456.498 cm3; (16)Polarizability: 55.381×10-24cm3; (17)Surface Tension: 37.548 dyne/cm; (18)Density: 0.983 g/cm3; (19)Flash Point: 236.398 °C; (20)Enthalpy of Vaporization: 84.329 kJ/mol; (21)Boiling Point: 560.656 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCCCCC[C@H]1CC[C@@H](CC1)c2ccc(cc2)C(=O)Oc3ccc(cc3)CCCCC
(2)InChI: InChI=1/C31H44O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h15-16,19-25,27H,3-14,17-18H2,1-2H3/t25-,27-
(3)InChIKey: NGMTWVKHRCXBTL-DUYHBEBVBI