3-[(benzyloxy)methyl]cyclobutan-1-one

• ChemBase ID: 283416
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(=O)CC(C1)COCc1ccccc1
• Canonical SMILES: O=C1CC(C1)COCc1ccccc1
• InChI: InChI=1S/C12H14O2/c13-12-6-11(7-12)9-14-8-10-4-2-1-3-5-10/h1-5,11H,6-9H2
• InChIKey: FHBBBGYOVFMVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzyloxy)methyl]cyclobutan-1-one
• IUPAC Traditional name: 3-[(benzyloxy)methyl]cyclobutan-1-one
• Synonyms: 3-[(benzyloxy)methyl]cyclobutan-1-one

Database IDs

• MDL Number: MFCD09055138
• PubChem SID: 180668947
• PubChem CID: 11819850

CALCULATED PROPERTIES

• Acid pKa: 18.45852
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8949507
• LogD (pH = 7.4): 1.8949507
• Log P: 1.8949507
• Molar Refractivity: 54.8095 cm^3
• Polarizability: 21.4075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.329

Product Information

• Purity: 95%