1-{bicyclo[2.2.1]hept-5-en-2-yl}ethan-1-one

• ChemBase ID: 121386
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: C12C(C(=O)C)CC(C=C1)C2
• Canonical SMILES: CC(=O)C1CC2CC1C=C2
• InChI: InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
• InChIKey: NIMLCWCLVJRPFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{bicyclo[2.2.1]hept-5-en-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{bicyclo[2.2.1]hept-5-en-2-yl}ethanone
• Synonyms: 1-(Bicyclo[2.2.1]hept-5-en-2-yl)ethanone; 1-((1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl)ethanone

Database IDs

• CAS Number: 5063-03-6
• MDL Number: MFCD00167570
• PubChem SID: 162215739
• PubChem CID: 107366

CALCULATED PROPERTIES

• Acid pKa: 19.388094
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.523604
• LogD (pH = 7.4): 1.523604
• Log P: 1.523604
• Molar Refractivity: 41.2076 cm^3
• Polarizability: 15.680488 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%