12-Oxo-9(11)-Dehydroestradiol
[CAS# 16143-51-4]

Identification

• Name: 12-Oxo-9(11)-Dehydroestradiol
• Synonyms: 12-Oxo-9(11)-Dehydroestradiol; 12-Oxo-E2; Estra-1,3,5(10),9(11)-Tetraen-12-One, 3,17-Dihydroxy-, (17Beta)-
• Molecular Formula: C₁₈H₂₀O₃
• Molecular Weight: 284.35
• CAS Registry Number: 16143-51-4
• SMILES: [C@@H]14[C@](C(=O)C=C2[C@H]1CCC3=CC(=CC=C23)O)([C@@H](O)CC4)C
• InChI: 1S/C18H20O3/c1-18-15(6-7-16(18)20)13-4-2-10-8-11(19)3-5-12(10)14(13)9-17(18)21/h3,5,8-9,13,15-16,19-20H,2,4,6-7H2,1H3/t13-,15+,16+,18+/m1/s1
• InChIKey: UFZJCFGLLBQULK-VKZRIFJHSA-N

Properties

• Density: 1.312g/cm³ (Cal.)
• Boiling point: 501.964°C at 760 mmHg (Cal.)
• Flash point: 271.472°C (Cal.)