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| CAS No.: | 2207-76-3 |
|---|---|
| Name: | 6β-Hydroperoxycholest-4-en-3-one |
| Article Data: | 1 |
| Molecular Structure: | |
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|
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| Formula: | C27H44 O3 |
| Molecular Weight: | 416.645 |
| 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 |
| Density: | 1.05g/cm3 |
| Boiling Point: | 537°Cat760mmHg |
| Flash Point: | 170.7°C |
| Safety: | Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits acrid smoke and fumes. |
| PSA: | 46.53000 |
| LogP: | 7.06500 |
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Chemistry
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):
.bmp)
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
Toxicity Data With Reference
| 1. | scu-mus TDLo:600 mg/kg/72W-I:CAR | JNCIAM Journal of the National Cancer Institute. 19 (1957),977. |
Safety Profile
Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits acrid smoke and fumes.
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.