CAS No.15507-52-5,CHOLESTEROL METHYL CARBONATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15507-52-5
Name:	CHOLESTEROL METHYL CARBONATE

Formula:	C₂₉H₄₈O₃
Molecular Weight:	444.698
Synonyms:	Cholest-5-en-3-ol(3b)-, methyl carbonate (9CI);Cholesterol, methyl carbonate (8CI);Carbonic acid, cholesteryl methyl ester(8CI);5-Cholesten-3b-ol methyl carbonate;Cholest-5-en-3b-ol methyl carbonate;Cholesteryl methyl carbonate;NSC 93985;
Density:	1.02 g/cm³
Melting Point:	114 °C
Boiling Point:	527.1 °C at 760 mmHg
Flash Point:	139.9 °C
PSA:	35.53000
LogP:	8.17940

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Specification

The Cholest-5-en-3-ol (3b)-, 3-(methyl carbonate) is an organic compound with the formula C₂₉H₄₈O₃. The IUPAC name of this chemical 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] methyl carbonate. With the CAS registry number 15507-52-5, it is also named as Carbonic acid, cholesteryl methyl ester. The product's categories are Cholesteryl Alkyl Carbonates (Liquid Crystals); Functional Materials; Liquid Crystals and Related Compounds; Steroids. Besides, it should be stored at − 20°C.

Physical properties about Cholest-5-en-3-ol (3b)-, 3-(methyl carbonate) are: (1)ACD/LogP: 10.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.74; (4)ACD/LogD (pH 7.4): 10.74; (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: 8; (11)Polar Surface Area: 35.53 Å²; (12)Index of Refraction: 1.515; (13)Molar Refractivity: 131.29 cm³; (14)Molar Volume: 435.2 cm³; (15)Polarizability: 52.05×10^-24 cm³; (16)Surface Tension: 38.1 dyne/cm; (17)Density: 1.02 g/cm³; (18)Flash Point: 139.9 °C; (19)Enthalpy of Vaporization: 80.17 kJ/mol; (20)Boiling Point: 527.1 °C at 760 mmHg; (21)Vapour Pressure: 3.35E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
(2)InChIKey: WHMGDIMLSAAHJQ-OHPSOFBHBS
(3)Std. InChI: InChI=1S/C29H48O3/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(32-27(30)31-6)14-16-28(21,4)26(23)15-17-29(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,28+,29-/m1/s1
(4)Std. InChIKey: WHMGDIMLSAAHJQ-OHPSOFBHSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	180mg/kg (180mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03429,