(1aS-(1aalpha,3abeta,3balpha,4alpha,5beta,6aalpha,7aR*))-Decahydro-3a,5-Dimethyl-3-Methylene-2-Oxo-4-((1-Oxooctyl)Oxy)-Cyclopenta(4,5)Pentaleno(1,6a-b)Oxirene-5-Carboxylic Acid
[CAS# 152613-17-7]

Identification

• Name: (1aS-(1aalpha,3abeta,3balpha,4alpha,5beta,6aalpha,7aR*))-Decahydro-3a,5-Dimethyl-3-Methylene-2-Oxo-4-((1-Oxooctyl)Oxy)-Cyclopenta(4,5)Pentaleno(1,6a-b)Oxirene-5-Carboxylic Acid
• Synonyms: Phellodonic Acid
• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50
• CAS Registry Number: 152613-17-7
• SMILES: C(C(OC4C3C2(C1(OC1C(=O)C2=C)CC3CC4(C(=O)O)C)C)=O)CCCCCC
• InChI: 1S/C23H32O6/c1-5-6-7-8-9-10-15(24)28-18-16-14(11-21(18,3)20(26)27)12-23-19(29-23)17(25)13(2)22(16,23)4/h14,16,18-19H,2,5-12H2,1,3-4H3,(H,26,27)
• InChIKey: SGMJRSNRTRKWNM-UHFFFAOYSA-N

Properties

• Density: 1.226g/cm³ (Cal.)
• Boiling point: 544.829°C at 760 mmHg (Cal.)
• Flash point: 183.405°C (Cal.)