8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid
[CAS# 71606-07-0]

Identification

• Name: 8-{(1S,5R)-4-Oxo-5-[(2Z)-2-penten-1-yl]-2-cyclopenten-1-yl}octanoic acid
• Synonyms: 13-epi-12-oxo Phytodienoic Acid; 4-oxo-5R-(2Z)-2-pentenyl-2-cyclopentene-1S-octanoic acid
• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.41
• CAS Registry Number: 71606-07-0
• SMILES: CC/C=C\C[C@@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O
• InChI: 1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
• InChIKey: PMTMAFAPLCGXGK-TTXFDSJOSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 447.7±24.0°C at 760 mmHg (Cal.)
• Flash point: 238.7±19.4°C (Cal.)