(1R,5R,6S)-5-Hydroxy-4,6-dimethyl-5-[(1E)-3-oxo-1-buten-1-yl]bicyclo[4.1.0]hept-3-en-2-one
[CAS# 709042-92-2]

Identification

• Name: (1R,5R,6S)-5-Hydroxy-4,6-dimethyl-5-[(1E)-3-oxo-1-buten-1-yl]bicyclo[4.1.0]hept-3-en-2-one
• Synonyms: (1R,5R,6S)-5-hydroxy-4,6-dimethyl-5-((E)-3-oxobut-1-en-1-yl)bicyclo[4.1.0]hept-3-en-2-one
• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26
• CAS Registry Number: 709042-92-2
• SMILES: CC1=CC(=O)[C@@H]2C[C@@]2([C@]1(/C=C/C(=O)C)O)C
• InChI: 1S/C13H16O3/c1-8-6-11(15)10-7-12(10,3)13(8,16)5-4-9(2)14/h4-6,10,16H,7H2,1-3H3/b5-4+/t10-,12-,13+/m0/s1
• InChIKey: ARSOBSIPEKDQJR-AXRILHOPSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 379.5±42.0°C at 760 mmHg (Cal.)
• Flash point: 197.5±24.4°C (Cal.)
• Refractive index: 1.628 (Cal.)