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566-28-9

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Basic Information
CAS No.: 566-28-9
Name: 7-KETOCHOLESTEROL
Article Data: 13
Molecular Structure:
Molecular Structure of 566-28-9 (7-KETOCHOLESTEROL)
Formula: C27H44 O2
Molecular Weight: 400.645
Synonyms: Cholest-5-en-7-one,3b-hydroxy- (8CI); 3b-Hydroxycholest-5-en-7-one;7-Ketocholesterol; 7-Oxocholesterol; Cholest-5-en-3b-ol-7-one; SC 4722; D5-Cholesten-3b-ol-7-one
Density: 1.03g/cm3
Melting Point: 158-160°C
Boiling Point: 516.7°Cat760mmHg
Flash Point: 218.5°C
Safety: Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 37.30000
LogP: 6.56770
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Chemistry

Product Name: 7-Ketocholesterol (CAS NO.566-28-9)


Molecular Formula: C27H44O2
Molecular Weight: 400.64g/mol
Mol File: 566-28-9.mol
Boiling point: 516.7 °C at 760 mmHg
Flash Point: 218.5 °C
Density: 1.03 g/cm3
Surface Tension: 40.2 dyne/cm
Enthalpy of Vaporization: 90.79 kJ/mol
Vapour Pressure: 7.76E-13 mmHg at 25°C
XLogP3-AA: 7.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of 7-Ketocholesterol (CAS NO.566-28-9):
  IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
  Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
  Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC
[C@@H](C4)O)C)C
  InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 
  InChIKey: YIKKMWSQVKJCOP-ABXCMAEBSA-N
Product Categories: Intermediates & Fine Chemicals; Pharmaceuticals; Steroids

Safety Profile

Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 7-Ketocholesterol , its CAS NO. is 566-28-9, the synonyms are (3-beta)-3-Hydroxycholest-5-en-7-one ; 3-beta-Hydroxycholest-5-en-7-one ; 4-08-00-01048 (Beilstein Handbook Reference) ; 7-Oxocholesterol ; BRN 2169084 ; CCRIS 9044 ; SC 4722 ; 3beta-Hydroxycholest-5-en-7-one ; Cholest-5-en-7-one, 3-beta-hydroxy- (8CI) ; Cholest-5-en-7-one, 3-hydroxy-, (3-beta)- (9CI) ; Cholesterol, 7-oxo- .