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| CAS No.: | 1908-11-8 |
|---|---|
| Name: | Cholesteryl laurate |
| Molecular Structure: | |
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| Formula: | C39H68O2 |
| Molecular Weight: | 568.968 |
| Synonyms: | Cholest-5-en-3-ol(3b)-, dodecanoate (9CI);Cholesterol, laurate (6CI,7CI,8CI);Lauric acid, cholesteryl ester (8CI);5-Cholesten-3b-ol laurate;Cholest-5-en-3b-ol laurate;Cholesteroldodecanoate;Cholesteryl dodecanoate;Cholesteryl laurate;Dodecanoic acidcholesteryl ester;NSC 80701;(3β)-Cholest-5-en-3-yl laurate; |
| EINECS: | 217-613-6 |
| Density: | 0.964 g/cm3 |
| Melting Point: | 91-92 °C |
| Boiling Point: | 609.365 °C at 760 mmHg |
| Flash Point: | 321.494 °C |
| PSA: | 26.30000 |
| LogP: | 11.86050 |
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Specification
The Cholesteryl laurate with the CAS registry number 1908-11-8 and EINECS registry number 217-613-6 is also called Cholest-5-en-3β-ol dodecanoate. 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] dodecanoate. In addition, the molecular formula is C39H68O2 and the molecular weight is 568.96. And it belongs to the classes Cholesteryl Compounds (Liquid Crystals); Functional Materials; Liquid Crystals & Related Compounds; Steroids.
Physical properties about Cholesteryl laurate are: (1)ACD/LogP: 16.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 16.02; (4)ACD/LogD (pH 7.4): 16.02; (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: 17; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 175.86 cm3; (15)Molar Volume: 590 cm3; (16)Polarizability: 69.71×10-24cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 321.5 °C; (20)Enthalpy of Vaporization: 90.52 kJ/mol; (21)Boiling Point: 609.4 °C at 760 mmHg; (22)Vapour Pressure: 8.6E-15 mmHg at 25°C.
Addtionally, the following datas could be converted into the 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)CCCCCCCCCCC
(2)InChI: InChI=1/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3/t30-,32+,33+,34-,35+,36+,38+,39-/m1/s1
(3)InChIKey: RMLFYKFCGMSLTB-ZBDFTZOCBL