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Cholesteryl behenate

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Name

Cholesteryl behenate

EINECS N/A
CAS No. 61510-09-6 Density 0.94 g/cm3
PSA 26.30000 LogP 15.76150
Solubility N/A Melting Point 87.5-88 °C(Solv: ethyl ether (60-29-7); ethanol (64-17-5))
Formula C49H88O2 Boiling Point 711 °C at 760 mmHg
Molecular Weight 709.237 Flash Point 385.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 61510-09-6 (Cholesteryl behenate) Hazard Symbols N/A
Synonyms

Cholest-5-en-3-ol(3b)-, docosanoate (9CI);Cholesterol, docosanoate (7CI);Cholesteryl behenate;Cholesteryl docosanoate;

 

Cholesteryl behenate Specification

The Cholesteryl behenate with the CAS number 61510-09-6 is also called Cholest-5-en-3-ol (3b)-, 3-docosanoate. The IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate. Its molecular formula is C49H88O2. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Cholesteryl behenate are: (1)ACD/LogP: 21.33; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 21.33; (4)ACD/LogD (pH 7.4): 21.33; (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: 27; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 222.17 cm3; (15)Molar Volume: 750.2 cm3; (16)Polarizability: 88.07×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Enthalpy of Vaporization: 103.96 kJ/mol; (19)Vapour Pressure: 4.61×10-20 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)CCCCCCCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
(3)InChIKey: WBOQXYUYHINMOC-FTAWAYKBBH

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