alpha-(-)-Thujone
[CAS# 59573-80-7]

Identification

• Name: alpha-(-)-Thujone
• Synonyms: (1S,4R,5R)-1-Isopropyl-4-Methyl-Bicyclo[3.1.0]Hexan-3-One; (1S,4R,5R)-1-Isopropyl-4-Methyl-3-Bicyclo[3.1.0]Hexanone; (1S,4R,5R)-4-Methyl-1-Propan-2-Yl-Bicyclo[3.1.0]Hexan-3-One
• Molecular Formula: C₁₀H₁₆O
• Molecular Weight: 152.24
• CAS Registry Number: 59573-80-7
• SMILES: [C@@]12([C@H](C1)[C@H](C(=O)C2)C)C(C)C
• InChI: 1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
• InChIKey: USMNOWBWPHYOEA-MRTMQBJTSA-N

Properties

• Density: 1.0±0.1g/cm³ (Cal.)
• Boiling point: 200.499°C at 760 mmHg (Cal.)
• Flash point: 64.444°C (Cal.)

References

• (1): Suzanne J. P. L. van den Berg, Lluis Serra-Majem, Patrick Coppens and Ivonne M. C. M. Rietjens. Safety assessment of plant food supplements (PFS), Food Funct., 2011, 2, 760.