(3S,3aS,7aR)-3-Butyl-3a,4,5,7a-Tetrahydro-3H-2-Benzofuran-1-One
[CAS# 3674-03-1]

Identification

• Name: (3S,3aS,7aR)-3-Butyl-3a,4,5,7a-Tetrahydro-3H-2-Benzofuran-1-One
• Synonyms: (3S,3As,7Ar)-3-Butyl-3A,4,5,7A-Tetrahydro-3H-Isobenzofuran-1-One; 1(3H)-Isobenzofuranone, 3-Butyl-3A,4,5,7A-Tetrahydro-, (3S-(3Alpha,3Abeta,7Abeta))-; 3-Butyl-3A,4,5,7A-Tetrahydro-1(3H)-Isobenzofuranone
• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27
• CAS Registry Number: 3674-03-1
• SMILES: [C@H]12[C@H](C(O[C@H]1CCCC)=O)C=CCC2
• InChI: 1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1
• InChIKey: UXDIXFDKSPCUIX-AXFHLTTASA-N

Properties

• Density: 1.011g/cm³ (Cal.)
• Boiling point: 320.18°C at 760 mmHg (Cal.)
• Flash point: 131.812°C (Cal.)