Basic information
- Name:
Cholest-5-en-3-ol (3b)-, 3-nonanoate
- Superlist Name:
- Cholesteryl pelargonate
- CAS No.:
1182-66-7
- Molecular Structure:
- Formula:
- C36H62O2
- Molecular Weight:
- 526.88
- Deleted CAS:
- 870637-54-0,56362-71-1,346420-10-8,248260-64-2,248258-85-7
- Synonyms:
- Cholesterol,nonanoate (6CI,7CI,8CI);Nonanoic acid, cholesteryl ester (8CI);3b-(Nonanoyloxy)cholest-5-ene;5-Cholesten-3b-olnonanoate;Cholesterol pelargonate;Cholesteryl nonylate;
- EINECS:
- 214-658-3
- Density:
- 0.97 g/cm3
- Melting Point:
- 74-77 °C(lit.)
- Boiling Point:
- 576.3 °C at 760 mmHg
- Flash Point:
- 300.8 °C
- Safety Description:
- 24/25 Details
- particular:
- particular
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Specification
The CAS register number of Cholesteryl pelargonate is 1182-66-7. It also can be called as 5-Cholesten-3beta-ol 3-nonanoate and the 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] nonanoate. In addition, the molecular formula is C36H62O2 and the molecular weight is 526.88. It is a kind of white to off-white powder and belongs to the classes of Cholesteryl Compounds (Liquid Crystals); Functional Materials; Liquid Crystals & Related Compounds; Steroids. When you are using it, please avoid contact with skin and eyes. And it should be stored in a airtight, cool and dry place.
Physical properties about Cholesteryl pelargonate are: (1)ACD/LogP: 14.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 14.42; (4)ACD/LogD (pH 7.4): 14.42; (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: 14; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.509; (13)Molar Refractivity: 161.97 cm3; (14)Molar Volume: 541.8 cm3; (15)Polarizability: 64.21 ×10-24cm3; (16)Surface Tension: 37.6 dyne/cm; (17)Enthalpy of Vaporization: 86.3 kJ/mol; (18)Boiling Point: 576.3 °C at 760 mmHg; (19)Vapour Pressure: 2.77E-13 mmHg at 25°C.
Uses of Cholesteryl pelargonate: it can be used to produce nonanoic acid 17-(1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-20-oxa-cyclopropa[5,6]cyclopenta[a]phenanthren-3-yl ester. This reaction will need reagent O2 (air), catalyst Ru(O)2(tmp) and solvent benzene. The reaction time of 1 day at temperature of 20 °C. The yield is about 76%.
![Cholesteryl pelargonate can be used to produce nonanoic acid 17-(1,5-dimethyl-hexyl)-10,13-dimethyl-hexadecahydro-20-oxa-cyclopropa[5,6]cyclopenta[a]phenanthren-3-yl ester](/UserFilesUpload/784(4).jpg)
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)CCCCCCCC
(2)InChI: InChI=1/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
(3)InChIKey: WCLNGBQPTVENHV-MKQVXYPIBA