1-{bicyclo[2.2.1]heptan-2-yl}ethan-1-one

• ChemBase ID: 27426
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1(C2CC(C1)CC2)C(=O)C
• Canonical SMILES: CC(=O)C1CC2CC1CC2
• InChI: InChI=1S/C9H14O/c1-6(10)9-5-7-2-3-8(9)4-7/h7-9H,2-5H2,1H3
• InChIKey: NDZIFIKZHLSCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bicyclo[2.2.1]heptan-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{bicyclo[2.2.1]heptan-2-yl}ethanone
• Synonyms: 1-Bicyclo[2.2.1]hept-2-ylethanone

Database IDs

• CAS Number: 58654-66-3
• MDL Number: MFCD00183741
• PubChem SID: 160990733
• PubChem CID: 93873

CALCULATED PROPERTIES

• Acid pKa: 19.436714
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8855257
• LogD (pH = 7.4): 1.8855257
• Log P: 1.8855257
• Molar Refractivity: 40.091 cm^3
• Polarizability: 15.920088 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false