Equilenin
[CAS# 517-09-9]

Identification

• Classification: Biochemical >> Chinese herbal medicine ingredients
• Name: Equilenin
• Synonyms: 3-Hydroxyestra-1,3,5(10),6,8-Pentaen-17-One; Equilenin; Equilenina
• Molecular Formula: C₁₈H₁₈O₂
• Molecular Weight: 266.34
• CAS Registry Number: 517-09-9
• EINECS: 208-230-5
• SMILES: C2=C1C4C(CCC1=C3C(=C2)C=C(O)C=C3)(C(=O)CC4)C
• InChI: 1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3
• InChIKey: PDRGHUMCVRDZLQ-UHFFFAOYSA-N

Properties

• Density: 1.243g/cm³ (Cal.)
• Boiling point: 472.622°C at 760 mmHg (Cal.)
• Flash point: 200.921°C (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