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89129-90-8

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Basic Information
CAS No.: 89129-90-8
Name: 4-propylcyclohexyl [trans[trans(trans)]]-4'-butyl[1,1'-bicyclohexyl]-4-carboxylate
Molecular Structure:
Molecular Structure of 89129-90-8 (4-propylcyclohexyl [trans[trans(trans)]]-4'-butyl[1,1'-bicyclohexyl]-4-carboxylate)
Formula: C26H46O2
Molecular Weight: 390.64224
Synonyms: [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-butyl-, 4-propylcyclohexyl ester, [trans[trans(trans)]]-;
EINECS: 289-470-8
Density: 0.96 g/cm3
Boiling Point: 442.5 °C at 760 mmHg
Flash Point: 241.5 °C
PSA: 26.30000
LogP: 7.69150
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  • [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-butyl-, trans-4-propylcyclohexyl ester, (trans,trans)-

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    89129-90-8

    [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-butyl-, trans-4-propylcyclohexyl ester, (trans,trans)-

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Specification

The [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-butyl-, trans-4-propylcyclohexyl ester, (trans,trans)-, with CAS registry number 89129-90-8, has the systematic name of 4-propylcyclohexyl 4'-butyl-1,1'-bi(cyclohexyl)-4-carboxylate. And the chemical formula of this chemical is C26H46O2. What's more, its EINECS is 289-470-8.

Physical properties of [1,1'-Bicyclohexyl]-4-carboxylicacid, 4'-butyl-, trans-4-propylcyclohexyl ester, (trans,trans)-: (1)ACD/LogP: 10.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.49; (4)ACD/LogD (pH 7.4): 10.49; (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: 9; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 118.03 cm3; (15)Molar Volume: 405 cm3; (16)Polarizability: 46.79×10-24cm3; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 241.5 °C; (20)Enthalpy of Vaporization: 70 kJ/mol; (21)Boiling Point: 442.5 °C at 760 mmHg; (22)Vapour Pressure: 4.99E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC1CCC(CC1)CCC)C3CCC(C2CCC(CCCC)CC2)CC3
(2)InChI: InChI=1/C26H46O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h20-25H,3-19H2,1-2H3
(3)InChIKey: OXTIAPDLMJSXLF-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C26H46O2/c1-3-5-7-21-8-12-22(13-9-21)23-14-16-24(17-15-23)26(27)28-25-18-10-20(6-4-2)11-19-25/h20-25H,3-19H2,1-2H3
(5)Std. InChIKey: OXTIAPDLMJSXLF-UHFFFAOYSA-N