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Cholesteryl oleyl carbonate

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Name

Cholesteryl oleyl carbonate

EINECS 241-179-7
CAS No. 17110-51-9 Density 0.97 g/cm3
PSA 35.53000 LogP 14.58710
Solubility N/A Melting Point 20 °C
Formula C46H80O3 Boiling Point 712.8 °C at 760 mmHg
Molecular Weight 681.139 Flash Point 152.3 °C
Transport Information N/A Appearance white to pale yellow waxy liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 17110-51-9 (Cholesteryl oleyl carbonate) Hazard Symbols N/A
Synonyms

Cholest-5-en-3-ol(3b)-, (9Z)-9-octadecenyl carbonate(9CI);Cholest-5-en-3-ol (3b)-, 9-octadecenyl carbonate, (Z)-;Cholesterol, 9-octadecenyl carbonate,(Z)- (8CI);9-Octadecen-1-ol, cholesteryl carbonate, (Z)- (8CI);Carbonic acid,cholesteryl 9-octadecenyl ester, (Z)- (8CI);Carbonic acid, cholesteryl oleylester;Cholesterol oleyl carbonate;Kh 16;Oleylcholesteryl carbonate;

Article Data 1

Cholesteryl oleyl carbonate Specification

The Cholesteryl oleyl carbonate, also known as Cholest-5-en-3beta-yl (Z)-octadec-9-en-1-yl carbonate, is an organic compound with the formula C46H80O3. It belongs to the product categories of Organics; Cholesteryl Alkyl Carbonates (Liquid Crystals); Functional Materials; Liquid Crystals & Related Compounds. Its EINECS registry number is 241-179-7. With the CAS registry number 17110-51-9, its IUPAC name is [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] [(Z)-octadec-9-enyl]carbonate. What's more, this chemical is a white to pale yellow waxy crystalline mass. When you are using this chemical, please be cautious about it. You must avoid contact with skin and eyes.

Physical properties of Cholesteryl oleyl carbonate: (1)ACD/LogP: 19.25; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 19.25; (4)ACD/LogD (pH 7.4): 19.25; (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: 3; (10)#Freely Rotating Bonds: 24; (11)Index of Refraction: 1.51; (12)Molar Refractivity: 209.93 cm3; (13)Molar Volume: 701.4 cm3; (14)Surface Tension: 38.8 dyne/cm; (15)Density: 0.97 g/cm3; (16)Flash Point: 152.3 °C; (17)Enthalpy of Vaporization: 104.2 kJ/mol; (18)Boiling Point: 712.8 °C at 760 mmHg; (19)Vapour Pressure: 3.65E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC\C=C/CCCCCCCC)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
(2)InChI: InChI=1/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/b15-14-/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
(3)InChIKey: XMPIMLRYNVGZIA-TZOMHRFMBY

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