1,4-Cholestadien-3-One
[CAS# 4117-50-4]

Identification

• Name: 1,4-Cholestadien-3-One
• Synonyms: (8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-Dimethylhexyl]-10,13-Dimethyl-6,7,8,9,11,12,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthrene; Cholestadiene; Cholesta-2,4-Diene
• Molecular Formula: C₂₇H₄₄
• Molecular Weight: 368.64
• CAS Registry Number: 4117-50-4
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC=CC1)CC2)C)CC[C@@]3([C@H](CC4)[C@@H](CCCC(C)C)C)C
• InChI: 1S/C27H44/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6-7,11,19-20,22-25H,8-10,12-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: BDJOURVDARTIRJ-HKQCOZBKSA-N

Properties

• Density: 0.953g/cm³ (Cal.)
• Boiling point: 451.326°C at 760 mmHg (Cal.)
• Flash point: 221.92°C (Cal.)

References

• (1): Osamu Takahashi, Yuji Kohno and Motohiro Nishio. Influence of the CH/π hydrogen bond on the enhancement of circular dichroism (CD) amplitude of 5,7-diene steroids: ergosterol, lumisterol, pirocarciferol, isopirocarciferol and structurally related c yclohexadienes, New J. Chem., 2013, 37, 2082.