Agathic Acid
[CAS# 640-28-8]

Identification

• Name: Agathic Acid
• Synonyms: (1S,4Ar,5S,8Ar)-5-[(E)-5-Hydroxy-3-Methyl-5-Oxo-Pent-3-Enyl]-1,4A-Dimethyl-6-Methylene-Decalin-1-Carboxylic Acid; (1S,4Ar,5S,8Ar)-5-[(E)-5-Hydroxy-3-Methyl-5-Oxopent-3-Enyl]-1,4A-Dimethyl-6-Methylene-1-Decalincarboxylic Acid; (1S,4Ar,5S,8Ar)-5-[(E)-5-Hydroxy-5-Keto-3-Methyl-Pent-3-Enyl]-1,4A-Dimethyl-6-Methylene-Decalin-1-Carboxylic Acid
• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.45
• CAS Registry Number: 640-28-8
• SMILES: [C@]12([C@H]([C@](C(=O)O)(C)CCC1)CCC([C@@H]2CC/C(=C/C(=O)O)C)=C)C
• InChI: 1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1
• InChIKey: QYCOHMYDSOZCQD-GWEOMKHGSA-N

Properties

• Density: 1.119g/cm³ (Cal.)
• Boiling point: 496.455°C at 760 mmHg (Cal.)
• Flash point: 268.144°C (Cal.)