4,6-Estradiene-3,17-Dione
[CAS# 13209-45-5]

Identification

• Name: 4,6-Estradiene-3,17-Dione
• Synonyms: (8R,9S,10R,13S,14S)-13-Methyl-1,2,8,9,10,11,12,14,15,16-Decahydrocyclopenta[A]Phenanthrene-3,17-Quinone; 4,6-Estradiene-3,17-Dione; Estra-4,6-Diene-3,17-Dione
• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.37
• CAS Registry Number: 13209-45-5
• SMILES: [C@H]34[C@H]2[C@@H]([C@@H]1C(=CC(=O)CC1)C=C2)CC[C@@]3(C(=O)CC4)C
• InChI: 1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,4,10,13-16H,3,5-9H2,1H3/t13-,14+,15+,16-,18-/m0/s1
• InChIKey: GKSFRYHLOMZMFQ-QXUSFIETSA-N

Properties

• Density: 1.16g/cm³ (Cal.)
• Boiling point: 453.267°C at 760 mmHg (Cal.)
• Flash point: 168.827°C (Cal.)