3-Oxours-12-En-30-Oic Acid
[CAS# 6805-19-2]

Identification

• Name: 3-Oxours-12-En-30-Oic Acid
• Synonyms: (1R,2R,4Ar,6Ar,6As,6Br,8Ar,12Ar,14Br)-10-Keto-1,4A,6A,6B,9,9,12A-Heptamethyl-1,2,3,4,5,6,6A,7,8,8A,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid; Ifflaionic Acid; Nsc94656
• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.69
• CAS Registry Number: 6805-19-2
• SMILES: [C@]25(C(=CC[C@@H]3[C@@]1([C@H](C(C)(C)C(CC1)=O)CC[C@@]23C)C)[C@@H]4[C@H]([C@H](C(=O)O)CC[C@@]4(CC5)C)C)C
• InChI: 1S/C30H46O3/c1-18-19(25(32)33)10-13-27(4)16-17-29(6)20(24(18)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,24-,27+,28-,29+,30+/m0/s1
• InChIKey: DQOFFNPCGATPDE-MXMXHWDASA-N

Properties

• Density: 1.097g/cm³ (Cal.)
• Boiling point: 554.198°C at 760 mmHg (Cal.)
• Flash point: 303.027°C (Cal.)