4-Propylphenyl 4-(trans-4-pentylcyclohexyl)benzoate (85005-66-9)

The 4-Propylphenyl 4-(trans-4-pentylcyclohexyl)benzoate is an organic compound with the formula C₂₇H₃₆O₂. The IUPAC name of this chemical is (4-propylphenyl) 4-(4-pentylcyclohexyl)benzoate. With the CAS registry number 85005-66-9, it is also named as p-propylphenyl trans-p-(4-pentylcyclohexyl)benzoate.

Physical properties about 4-Propylphenyl 4-(trans-4-pentylcyclohexyl)benzoate are: (1)ACD/LogP: 10.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.25; (4)ACD/LogD (pH 7.4): 10.25; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8973324; (8)ACD/KOC (pH 7.4): 8973324; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 10; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 121.16 cm³; (14)Molar Volume: 390.4 cm³; (15)Polarizability: 48.03×10^-24cm³; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.005 g/cm³; (18)Flash Point: 217.8 °C; (19)Enthalpy of Vaporization: 78.66 kJ/mol; (20)Boiling Point: 514.9 °C at 760 mmHg; (21)Vapour Pressure: 1.04E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)CCC)c2ccc(cc2)C3CCC(CCCCC)CC3
(2)InChI: InChI=1/C27H36O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h11-12,15-20,22-23H,3-10,13-14H2,1-2H3
(3)InChIKey: VDXLRVQMTSSZRM-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C27H36O2/c1-3-5-6-8-22-9-13-23(14-10-22)24-15-17-25(18-16-24)27(28)29-26-19-11-21(7-4-2)12-20-26/h11-12,15-20,22-23H,3-10,13-14H2,1-2H3
(5)Std. InChIKey: VDXLRVQMTSSZRM-UHFFFAOYSA-N