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6-Hydroperoxy-4-cholesten-3-one

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Name

6-Hydroperoxy-4-cholesten-3-one

EINECS N/A
CAS No. 2207-76-3 Density 1.05g/cm3
PSA 46.53000 LogP 7.06500
Solubility N/A Melting Point N/A
Formula C27H44 O3 Boiling Point 537°Cat760mmHg
Molecular Weight 416.645 Flash Point 170.7°C
Transport Information N/A Appearance N/A
Safety Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits acrid smoke and fumes. Risk Codes N/A
Molecular Structure Molecular Structure of 2207-76-3 (6β-Hydroperoxycholest-4-en-3-one) Hazard Symbols N/A
Synonyms

Cholest-4-en-3-one,6b-hydroperoxy- (8CI);Hydroperoxide, 3-oxocholest-4-en-6b-yl (6CI,7CI); 6b-Hydroperoxycholest-4-en-3-one; Cholest-4-ene-3-one 6b-hydroperoxide

Article Data 1

6-Hydroperoxy-4-cholesten-3-one Chemical Properties

IUPAC Name: (6R,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 
Empirical Formula: C27H44O3
Molecular Weight: 416.6365g/mol
Structure of 6-Hydroperoxy-4-cholesten-3-one (CAS NO.2207-76-3):

Index of Refraction: 1.53
Molar Refractivity: 121.83 cm3
Molar Volume: 394.2 cm3
Polarizability: 48.29×10-24cm3
Surface Tension: 41.1 dyne/cm
Density: 1.05 g/cm3
Flash Point: 170.7 °C
Enthalpy of Vaporization: 93.6 kJ/mol
Boiling Point: 537 °C at 760 mmHg
Vapour Pressure: 8.95E-14 mmHg at 25°C 
Classification Code: Tumor data 
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)OO)C
Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OO)C
InChI: InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23,25,29H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-,27-/m1/s1
InChIKey: CVJNCIPPOLWWCO-ZAAZJSNSSA-N

6-Hydroperoxy-4-cholesten-3-one Toxicity Data With Reference

1.    

scu-mus TDLo:600 mg/kg/72W-I:CAR

    JNCIAM    Journal of the National Cancer Institute. 19 (1957),977.

6-Hydroperoxy-4-cholesten-3-one Safety Profile

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

6-Hydroperoxy-4-cholesten-3-one Specification

  6-Hydroperoxy-4-cholesten-3-one , its cas register number is 2207-76-3. It also can be called 6-beta-Hydroperoxy-delta(sup 4)-cholesten-3-one ; Cholest-4-en-3-one, 6-beta-hydroperoxy- . When 6-Hydroperoxy-4-cholesten-3-one (CAS NO.2207-76-3) is heated to decomposition, it emits acrid smoke and fumes.

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