3-(benzyloxy)cyclobutan-1-one

• ChemBase ID: 70724
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)CC(C1)OCc1ccccc1
• Canonical SMILES: O=C1CC(C1)OCc1ccccc1
• InChI: InChI=1S/C11H12O2/c12-10-6-11(7-10)13-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2
• InChIKey: GPPSQLLIFNWNSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)cyclobutan-1-one
• IUPAC Traditional name: 3-(benzyloxy)cyclobutan-1-one
• Synonyms: 3-(Benzyloxy)cyclobutanone

Database IDs

• CAS Number: 30830-27-4
• MDL Number: MFCD09755991
• PubChem SID: 162036437
• PubChem CID: 14932787

CALCULATED PROPERTIES

• Acid pKa: 17.397408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.891753
• LogD (pH = 7.4): 1.891753
• Log P: 1.891753
• Molar Refractivity: 49.7707 cm^3
• Polarizability: 19.564802 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%