3-oxocyclobutyl acetate

• ChemBase ID: 65929
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1C(=O)CC1OC(=O)C
• Canonical SMILES: O=C1CC(C1)OC(=O)C
• InChI: InChI=1S/C6H8O3/c1-4(7)9-6-2-5(8)3-6/h6H,2-3H2,1H3
• InChIKey: FWHLIVHQAGFBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclobutyl acetate
• IUPAC Traditional name: 3-oxocyclobutyl acetate
• Synonyms: 3-Oxocyclobutyl acetate

Database IDs

• CAS Number: 63930-59-6
• MDL Number: MFCD11976057
• PubChem SID: 162031668
• PubChem CID: 11788311

CALCULATED PROPERTIES

• Acid pKa: 17.227085
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.034721263
• LogD (pH = 7.4): -0.034721263
• Log P: -0.034721263
• Molar Refractivity: 29.5584 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%