Home >> Chemicals Listing >> hot product list by C  

Cholest-5-en-3-ol (3b)-, 3-butanoate (521-13-1)

Identification
Name:Cholest-5-en-3-ol (3b)-, 3-butanoate
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
CAS:521-13-1
EINECS: 208-304-7
Molecular Formula: C31H52 O2
Molecular Weight: 456.74
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
Molecular Structure: (C31H52O2) Cholest-5-en-3-ol(3b)-, butanoate (9CI); Cholesterol,butyrate (6CI,7CI,8CI); Butyric acid, cholester...
Properties
Melting Point: 98 - 100 C
Density:0.98 g/cm3
Refractive index:-30 ° (C=2, THF)
Water Solubility:Insoluble
Solubility:Insoluble Appearance:white powder
Transport Information: OTH
Hazard Symbols:UN NO.
particular:particular
Appearance:white powder
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

Safety Data
 

Other Product