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1180-43-4

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Basic Information
CAS No.: 1180-43-4
Name: CHOLESTERYL ISO-BUTYRATE
Article Data: 5
Molecular Structure:
Molecular Structure of 1180-43-4 (CHOLESTERYL ISO-BUTYRATE)
Formula: C31H52O2
Molecular Weight: 456.753
Synonyms: Cholest-5-en-3-ol(3b)-, 2-methylpropanoate (9CI);Cholesterol, isobutyrate (6CI,7CI,8CI);Cholesteryl isobutyrate;Cholesteryl a-methylpropionate;Isobutyricacid, cholesteryl ester;
EINECS: 214-651-5
Density: 0.98 g/cm3
Boiling Point: 514.5 °C at 760 mmHg
Flash Point: 262.1 °C
PSA: 26.30000
LogP: 8.59560
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Specification

The Cholest-5-en-3-ol (3β)-, 3-(2-methylpropanoate) is an organic compound with the formula C31H52O2. The IUPAC name of this chemical is [(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate. With the CAS registry number 1180-43-4, it is also named as Cholesteryl iso-butyrate. The product's category is Steroids.

Physical properties about Cholest-5-en-3-ol (3β)-, 3-(2-methylpropanoate) are: (1)ACD/LogP: 11.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.58; (4)ACD/LogD (pH 7.4): 11.58; (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)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 138.79 cm3; (14)Molar Volume: 462 cm3; (15)Polarizability: 55.02×10-24cm3; (16)Surface Tension: 37 dyne/cm; (17)Density: 0.98 g/cm3; (18)Flash Point: 262.1 °C; (19)Enthalpy of Vaporization: 78.62 kJ/mol; (20)Boiling Point: 514.5 °C at 760 mmHg; (21)Vapour Pressure: 1.07E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)[C@@]3(C)CC4)C(C)C
(2)InChI: InChI=1/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
(3)InChIKey: PUUPGXQPWDWTPH-GTPODGLVBR
(4)Std. InChI: InChI=1S/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
(5)Std. InChIKey: PUUPGXQPWDWTPH-GTPODGLVSA-N