3,4-Dihydroxy-2-(3-Methylbutanoyl)-5-(3-Methyl-2-Buten-1-Yl)-4-[(2E)-4-Methyl-2-Pentenoyl]-2-Cyclopenten-1-One
[CAS# 57195-47-8]

Identification

• Name: 3,4-Dihydroxy-2-(3-Methylbutanoyl)-5-(3-Methyl-2-Buten-1-Yl)-4-[(2E)-4-Methyl-2-Pentenoyl]-2-Cyclopenten-1-One
• Synonyms: 3,4-Dihydroxy-2-(3-methylbutanoyl)-5-(3-methyl-2-butenyl)-4-[(2E)-4-methyl-2-pentenoyl]-2-cyclopenten-1-one #; Allo-isohumulone
• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.46
• CAS Registry Number: 57195-47-8
• SMILES: O=C(/C=C/C(C)C)C1(O)C(/O)=C(\C(=O)C1C/C=C(/C)C)C(=O)CC(C)C
• InChI: 1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,10,13-15,25-26H,9,11H2,1-6H3/b10-8+
• InChIKey: REOAFLKDMUDWNA-CSKARUKUSA-N

Properties

• Density: 1.133g/cm³ (Cal.)
• Boiling point: 530.641°C at 760 mmHg (Cal.)
• Flash point: 288.796°C (Cal.)