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1174-92-1

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Basic Information
CAS No.: 1174-92-1
Name: 3-Methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Article Data: 1
Molecular Structure:
Molecular Structure of 1174-92-1 (3-Methoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene)
Formula: C28H48O
Molecular Weight: 400.689
Synonyms: Cholest-5-ene,3b-methoxy- (8CI);3-O-Methylcholesterol;3b-Methoxycholest-5-ene;Cholesterin methyl ether;Cholesterol methyl ether;Cholesteryl methyl ether;NSC 95435;O-Methylcholesterol;
Density: 0.962 g/cm3
Melting Point: 85.5–86°C
Boiling Point: 469.734 °C at 760 mmHg
Flash Point: 238.682 °C
PSA: 9.23000
LogP: 8.04280
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Chemistry

Molecule structure of Cholesteryl methyl ether (CAS NO.1174-92-1):

IUPAC Name: (3S,8S,9S,10R,13R,14S)-3-Methoxy-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]phenanthrene 
Molecular Weight: 400.68012 [g/mol]
Molecular Formula: C28H48O 
Index of Refraction: 1.511
Molar Refractivity: 124.81 cm3
Molar Volume: 416.2 cm3
Surface Tension: 35.5 dyne/cm
Density: 0.96 g/cm3 
Melting Point: 85.5-86 °C
Flash Point: 238.7 °C
Enthalpy of Vaporization: 70.42 kJ/mol
Boiling Point: 469.7 °C at 760 mmHg
Vapour Pressure: 1.52E-08 mmHg at 25 °C 
Storage Temp.: −20 °C
XLogP3-AA: 9.1
H-Bond Acceptor: 1
Rotatable Bond Count: 6
Exact Mass: 400.370516
MonoIsotopic Mass: 400.370516
Topological Polar Surface Area: 9.2
Heavy Atom Count: 29
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC)C)C
Isomeric SMILES: C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C
InChI: InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(29-6)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24?,25+,26+,27+,28-/m1/s1
InChIKey: RCXPTZJNVLDKKV-FIPXNUQASA-N
Product Categories of Cholesteryl methyl ether (CAS NO.1174-92-1): Steroids

Safety Profile

WGK Germany: 3

Specification

 Cholesteryl methyl ether (CAS NO.1174-92-1) is also named as 3-O-Methylcholesterol ; 3beta-Methoxycholest-5-ene ; Cholesterin methyl ether ; Cholesterol methyl ether ; NSC 95435 ; Cholest-5-ene, 3-methoxy-, (3beta)- (9CI) ; Cholest-5-ene, 3beta-methoxy- (8CI) .