3-(Benzoyloxy)-Estra-1,3,5(10)-trien-17-one
[CAS# 2393-53-5]

Identification

• Name: 3-(Benzoyloxy)-Estra-1,3,5(10)-trien-17-one
• Synonyms: Benzoic Acid (13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl) Ester; Benzoic Acid (17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl) Ester; Benzoate D'oestrone
• Molecular Formula: C₂₅H₂₆O₃
• Molecular Weight: 374.48
• CAS Registry Number: 2393-53-5
• SMILES: C1=C(C=CC3=C1CCC4C2CCC(C2(CCC34)C)=O)OC(C5=CC=CC=C5)=O
• InChI: 1S/C25H26O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-22H,7,9,11-14H2,1H3
• InChIKey: HKUKRSLIEVXDMS-UHFFFAOYSA-N

Properties

• Density: 1.181g/cm³ (Cal.)
• Boiling point: 530.207°C at 760 mmHg (Cal.)
• Flash point: 230.395°C (Cal.)