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| CAS No.: | 521-13-1 |
|---|---|
| Name: | 3beta-Hydroxy-5-cholestene 3-butyrate |
| Molecular Structure: | |
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| Formula: | C31H52O2 |
| Molecular Weight: | 456.753 |
| Synonyms: | Cholest-5-en-3-ol(3b)-, butanoate (9CI);Cholesterol,butyrate (6CI,7CI,8CI);Butyric acid, cholesteryl ester (8CI);3b-(Butyryloxy)cholest-5-ene;5-Cholesten-3b-olbutyrate;Cholest-5-en-3b-ol butyrate;Cholesterol 3-butyrate;Cholesterol butanoate;Cholesteroln-butyrate;Cholesteryl butanoate;Cholesteryl butyrate;Cholesteryl n-butyrate; |
| EINECS: | 208-304-7 |
| Density: | 0.98 g/cm3 |
| Melting Point: | 98-100 °C |
| Boiling Point: | 518 °C at 760 mmHg |
| Flash Point: | 264.3 °C |
| Appearance: | white powder |
| Safety: | 22-24/25 |
| PSA: | 26.30000 |
| LogP: | 8.73970 |
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Specification
The cas register number of Cholesteryl butyrate is 521-13-1. It also can be called as 5-Cholesten-3beta-ol 3-butyrate and the IUPAC Name about 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] butanoate. It belongs to the following product categories, such as Cholesteryl Compounds (Liquid Crystals), Functional Materials, Liquid Crystals & Related Compounds, Steroids and so on. When you are using it, please not breathe dust and avoid contact with skin and eyes.
Physical properties about Cholesteryl butyrate are: (1)ACD/LogP: 11.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.77; (4)ACD/LogD (pH 7.4): 11.77; (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: 9; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.513; (13)Molar Refractivity: 138.81 cm3; (14)Molar Volume: 461.4 cm3; (15)Polarizability: 55.03x10-24cm3; (16)Surface Tension: 37.4 dyne/cm; (17)Enthalpy of Vaporization: 79.04 kJ/mol; (18)Boiling Point: 518 °C at 760 mmHg; (19)Vapour Pressure: 7.82E-11 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)CCC
(2)InChI: InChI=1/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
(3)InChIKey: CKDZWMVGDHGMFR-GTPODGLVBO
(4)Std. InChI: InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1
(5)Std. InChIKey: CKDZWMVGDHGMFR-GTPODGLVSA-N