Pyracrenic Acid
[CAS# 80832-44-6]

Identification

• Name: Pyracrenic Acid
• Synonyms: Lup-20(29)-En-28-Oic Acid, 3-((3-(3,4-Dihydroxyphenyl)-1-Oxo-2-Propenyl)Oxy)-, (3Beta(E))-
• Molecular Formula: C₃₉H₅₄O₆
• Molecular Weight: 618.85
• CAS Registry Number: 80832-44-6
• SMILES: [C@@]46([C@]2([C@@H]([C@]1(CC[C@@H](C([C@@H]1CC2)(C)C)OC(/C=C/C3=CC=C(O)C(=C3)O)=O)C)CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC6)C(=O)O)C(=C)C)C)C
• InChI: 1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1
• InChIKey: MNUNUJQYFJZRHQ-VZLLCJDWSA-N

Properties

• Density: 1.198g/cm³ (Cal.)
• Boiling point: 712.101°C at 760 mmHg (Cal.)
• Flash point: 213.217°C (Cal.)