3-Deoxyestrone
[CAS# 53-45-2]

Identification

• Name: 3-Deoxyestrone
• Synonyms: Deoxyestrone; Desoxyestrone; Estra-1,3,5(10)-Trien-17-One
• Molecular Formula: C₁₈H₂₂O
• Molecular Weight: 254.37
• CAS Registry Number: 53-45-2
• SMILES: [C@H]13[C@H]4[C@](CC[C@@H]1C2=C(C=CC=C2)CC3)(C(=O)CC4)C
• InChI: 1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
• InChIKey: LGHBWDKMGOIZKH-CBZIJGRNSA-N

Properties

• Density: 1.088g/cm³ (Cal.)
• Boiling point: 387.006°C at 760 mmHg (Cal.)
• Flash point: 167.791°C (Cal.)