(4S,4aR,5S,8R,8aS)-4-Dodecanoyloxy-5-Methyl-7-Oxo-8-(3-Oxoprop-1-En-2-Yl)-4,4a,5,6,8,8a-Hexahydro-3H-Naphthalene-2-Carboxylic Acid
[CAS# 154381-71-2]

Identification

• Name: (4S,4aR,5S,8R,8aS)-4-Dodecanoyloxy-5-Methyl-7-Oxo-8-(3-Oxoprop-1-En-2-Yl)-4,4a,5,6,8,8a-Hexahydro-3H-Naphthalene-2-Carboxylic Acid
• Synonyms: (4S,4Ar,5S,8R,8As)-4-Dodecanoyloxy-8-(1-Formylvinyl)-5-Methyl-7-Oxo-4,4A,5,6,8,8A-Hexahydro-3H-Naphthalene-2-Carboxylic Acid; (4S,4Ar,5S,8R,8As)-8-(1-Formylvinyl)-5-Methyl-7-Oxo-4-(1-Oxododecoxy)-4,4A,5,6,8,8A-Hexahydro-3H-Naphthalene-2-Carboxylic Acid; (4S,4Ar,5S,8R,8As)-8-(1-Formylvinyl)-7-Keto-4-Lauroyloxy-5-Methyl-4,4A,5,6,8,8A-Hexahydro-3H-Naphthalene-2-Carboxylic Acid
• Molecular Formula: C₂₇H₄₀O₆
• Molecular Weight: 460.61
• CAS Registry Number: 154381-71-2
• SMILES: [C@H]12[C@@H]([C@@H](C(=O)C[C@@H]1C)C(C=O)=C)C=C(C[C@@H]2OC(=O)CCCCCCCCCCC)C(=O)O
• InChI: 1S/C27H40O6/c1-4-5-6-7-8-9-10-11-12-13-24(30)33-23-16-20(27(31)32)15-21-25(19(3)17-28)22(29)14-18(2)26(21)23/h15,17-18,21,23,25-26H,3-14,16H2,1-2H3,(H,31,32)/t18-,21+,23-,25-,26+/m0/s1
• InChIKey: QOCSUDZAEHIAAQ-JTASUKCGSA-N

Properties

• Density: 1.108g/cm³ (Cal.)
• Boiling point: 610.546°C at 760 mmHg (Cal.)
• Flash point: 195.852°C (Cal.)