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69777-74-8

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Basic Information
CAS No.: 69777-74-8
Name: [S-(R*,R*)]-4-(2-methylbutyl)phenyl 4-(2-methylbutyl)[1,1'-biphenyl]-4-carboxylate
Article Data: 2
Molecular Structure:
Molecular Structure of 69777-74-8 ([S-(R*,R*)]-4-(2-methylbutyl)phenyl 4-(2-methylbutyl)[1,1'-biphenyl]-4-carboxylate)
Formula: C29H34O2
Molecular Weight: 414.588
Synonyms: [S-(R*,R*)]-CE 2;[1,1'-Biphenyl]-4-carboxylicacid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester, [S-(R*,R*)]-;
EINECS: 274-117-2
Density: 1.027g/cm3
Boiling Point: 539.3 °C at 760 mmHg
Flash Point: 227.8 °C
PSA: 26.30000
LogP: 7.81210
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Specification

The [S-(R*,R*)]-4-(2-Methylbutyl)phenyl 4-(2-methylbutyl)[1,1'-biphenyl]-4-carboxylate, with CAS registry number 69777-74-8, has the systematic name of 4-(2-methylbutyl)phenyl 4'-(2-methylbutyl)biphenyl-4-carboxylate. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. And the chemical formula of this chemical is C29H34O2. What's more, its EINECS is 274-117-2.

Physical properties of [S-(R*,R*)]-4-(2-Methylbutyl)phenyl 4-(2-methylbutyl)[1,1'-biphenyl]-4-carboxylate: (1)ACD/LogP: 10.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.58; (4)ACD/LogD (pH 7.4): 10.58; (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: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 129.3 cm3; (15)Molar Volume: 403.5 cm3; (16)Polarizability: 51.25×10-24cm3; (17)Surface Tension: 38.4 dyne/cm; (18)Density: 1.027 g/cm3; (19)Flash Point: 227.8 °C; (20)Enthalpy of Vaporization: 81.67 kJ/mol; (21)Boiling Point: 539.3 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)CC(C)CC)c3ccc(c2ccc(cc2)CC(C)CC)cc3
(2)InChI: InChI=1/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3
(3)InChIKey: RHUXKIANICSJAI-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3
(5)Std. InChIKey: RHUXKIANICSJAI-UHFFFAOYSA-N