4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one

• ChemBase ID: 74104
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: OC12CC(=O)C(CC1)(C)CC2
• Canonical SMILES: O=C1CC2(O)CCC1(C)CC2
• InChI: InChI=1S/C9H14O2/c1-8-2-4-9(11,5-3-8)6-7(8)10/h11H,2-6H2,1H3
• InChIKey: RZVOELWTDCTKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
• IUPAC Traditional name: 4-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
• Synonyms: 4-Hydroxy-1-methylbicyclo[2.2.2]octan-2-one

Database IDs

• CAS Number: 5122-77-0
• MDL Number: MFCD01073577
• PubChem SID: 162039023
• PubChem CID: 301135

CALCULATED PROPERTIES

• Acid pKa: 14.589114
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2511883
• LogD (pH = 7.4): 1.2511883
• Log P: 1.2511883
• Molar Refractivity: 41.5974 cm^3
• Polarizability: 16.548769 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56°C

Safety Information

• Storage Warning: Irritant