Butenandt's Acid
[CAS# 469-04-5]

Identification

• Name: Butenandt's Acid
• Synonyms: (1R,3As,7Ar)-5-[(1R)-2-Carboxy-1-Methyl-4-Oxo-1-Cyclohex-2-Enyl]-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,4,5,6,7-Octahydroindene-4-Carboxylic Acid; (1R,3As,7Ar)-5-[(1R)-2-Carboxy-4-Keto-1-Methyl-1-Cyclohex-2-Enyl]-1-[(1R)-1,5-Dimethylhexyl]-7A-Methyl-1,2,3,3A,4,5,6,7-Octahydroindene-4-Carboxylic Acid; Butenandt's Acid
• Molecular Formula: C₂₇H₄₂O₅
• Molecular Weight: 446.63
• CAS Registry Number: 469-04-5
• SMILES: [C@]23([C@H](C(C([C@@]1(C(=CC(=O)CC1)C(=O)O)C)CC2)C(=O)O)CC[C@@H]3[C@@H](CCCC(C)C)C)C
• InChI: 1S/C27H42O5/c1-16(2)7-6-8-17(3)19-9-10-20-23(25(31)32)21(12-14-26(19,20)4)27(5)13-11-18(28)15-22(27)24(29)30/h15-17,19-21,23H,6-14H2,1-5H3,(H,29,30)(H,31,32)/t17-,19-,20+,21?,23?,26-,27-/m1/s1
• InChIKey: LFLDNIHANXVTOZ-DZKXPUBSSA-N

Properties

• Density: 1.113g/cm³ (Cal.)
• Boiling point: 579.191°C at 760 mmHg (Cal.)
• Flash point: 318.126°C (Cal.)