Equilenin Benzoate
[CAS# 604-58-0]

Identification

• Name: Equilenin Benzoate
• Synonyms: Benzoic Acid [(13S,14S)-13-Methyl-17-Oxo-12,14,15,16-Tetrahydro-11H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Benzoic Acid [(13S,14S)-17-Keto-13-Methyl-12,14,15,16-Tetrahydro-11H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Brn 3223339
• Molecular Formula: C₂₅H₂₂O₃
• Molecular Weight: 370.45
• CAS Registry Number: 604-58-0
• SMILES: [C@H]45C3=C(C2=C(C=C(OC(C1=CC=CC=C1)=O)C=C2)C=C3)CC[C@@]4(C(=O)CC5)C
• InChI: 1S/C25H22O3/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/h2-10,15,22H,11-14H2,1H3/t22-,25-/m0/s1
• InChIKey: VVFAWJYXSMMTEE-DHLKQENFSA-N

Properties

• Density: 1.238g/cm³ (Cal.)
• Boiling point: 564.18°C at 760 mmHg (Cal.)
• Flash point: 246.357°C (Cal.)