1-cyclobutylpropan-2-one

• ChemBase ID: 237555
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=C(CC1CCC1)C
• Canonical SMILES: CC(=O)CC1CCC1
• InChI: InChI=1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3
• InChIKey: DSZACMSTKNWDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutylpropan-2-one
• IUPAC Traditional name: 1-cyclobutylpropan-2-one
• Synonyms: 1-cyclobutylpropan-2-one

Database IDs

• MDL Number: MFCD21240488
• PubChem SID: 164293465
• PubChem CID: 12544790

CALCULATED PROPERTIES

• Acid pKa: 19.606684
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5192462
• LogD (pH = 7.4): 1.5192462
• Log P: 1.5192462
• Molar Refractivity: 32.7701 cm^3
• Polarizability: 12.9650955 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.324

Product Information

• Purity: 95%