(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 129889
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C[C@H]1[C@H]2C[C@@]2(C(C)C)CC1=O
• Canonical SMILES: O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C
• InChI: 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-/m0/s1
• InChIKey: USMNOWBWPHYOEA-XKSSXDPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (+)-β-thujone
• Synonyms: Thujone

Database IDs

• CAS Number: 546-80-5
• PubChem SID: 162224175
• PubChem CID: 91456; 261491
• CHEBI ID: 9577
• Chemspider ID: 229574
• Wikipedia Title: Thujone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2839904
• LogD (pH = 7.4): 2.2839904
• Log P: 2.2839904
• Molar Refractivity: 44.5396 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201 °C (β-thujone)
• Density: 0.92 g/cm3 (β-thujone)