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122230-64-2

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Basic Information
CAS No.: 122230-64-2
Name: 4-Pentylphenyl 4'-trans-ethylcyclohexylbenzoate
Molecular Structure:
Molecular Structure of 122230-64-2 (4-Pentylphenyl 4'-trans-ethylcyclohexylbenzoate)
Formula: C26H34O2
Molecular Weight: 378.555
Synonyms: Benzoicacid, 4-(4-ethylcyclohexyl)-, 4-pentylphenyl ester, trans-;
Density: 1.012 g/cm3
Boiling Point: 494.161 °C at 760 mmHg
Flash Point: 209.187 °C
Appearance: white crystal powder
PSA: 26.30000
LogP: 7.32230
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Specification

The 4-Pentylphenyl 4'-trans-ethylcyclohexylbenzoate, with the CAS registry number 122230-64-2, has the molecular formula C26H34O2, besides, its molecular weight is 378.547. Its systematic name is called (4-pentylphenyl) 2-(4-ethylcyclohexyl)benzoate. This chemical can be used as intermediates of liquid crystals.

Physical properties of 4-Pentylphenyl 4'-trans-ethylcyclohexylbenzoate: (1)ACD/LogP: 8.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.437; (4)ACD/LogD (pH 7.4): 8.437; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 926024.25; (8)ACD/KOC (pH 7.4): 926024.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 116.534 cm3; (14)Molar Volume: 373.964 cm3; (15)Surface Tension: 38.429 dyne/cm; (16)Density: 1.012 g/cm3; (17)Flash Point: 209.187 °C; (18)Enthalpy of Vaporization: 76.145 kJ/mol; (19)Boiling Point: 494.161 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCc1ccc(cc1)OC(=O)c2c(cccc2)[C@H]3CC[C@@H](CC3)CC
(2)InChI: InChI=1/C26H34O2/c1-3-5-6-9-21-14-18-23(19-15-21)28-26(27)25-11-8-7-10-24(25)22-16-12-20(4-2)13-17-22/h7-8,10-11,14-15,18-20,22H,3-6,9,12-13,16-17H2,1-2H3/t20-,22-
(3)InChIKey: HADRMJLAFSSMQC-AQYVVDRMBI