4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

• ChemBase ID: 130136
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC1(C2CC1C(=CC2=O)C)C
• Canonical SMILES: CC1=CC(=O)C2CC1C2(C)C
• InChI: InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
• InChIKey: DCSCXTJOXBUFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
• IUPAC Traditional name: verbenone
• Synonyms: Verbenone; 2-Pinen-4-one; Verbenone

Database IDs

• CAS Number: 80-57-9
• PubChem SID: 162224420
• PubChem CID: 29025
• Unique Ingredient Identifier: 99S17893UW
• Wikipedia Title: Verbenone

CALCULATED PROPERTIES

• Acid pKa: 19.843767
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.238156
• LogD (pH = 7.4): 2.238156
• Log P: 2.238156
• Molar Refractivity: 45.3663 cm^3
• Polarizability: 17.524591 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6.5 °C
• Boiling Point: 227–228 °C
• Density: 0.978 g/cm^3