Androst-4-ene-3,17-dione
[CAS# 897039-79-1]

Identification

• Name: Androst-4-ene-3,17-dione
• Synonyms: (10R,13S)-10,13-DIMETHYL-7,8,9,10,11,12,13,14,15,16-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,6H)-DIONE; 10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthrene-3,17-dione; 2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-6-ene-5,14-dione
• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.41
• CAS Registry Number: 897039-79-1
• SMILES: O=C4/C=C3/CCC2C(CCC1(C(=O)CCC12)C)C3(C)CC4
• InChI: 1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3
• InChIKey: AEMFNILZOJDQLW-UHFFFAOYSA-N

Properties

• Density: 1.119g/cm³ (Cal.)
• Boiling point: 431.435°C at 760 mmHg (Cal.)
• Flash point: 161.131°C (Cal.)
• Refractive index: 1.552 (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493