methyl 3-oxocyclobutane-1-carboxylate

• ChemBase ID: 63246
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(CC(=O)C1)C(=O)OC
• Canonical SMILES: COC(=O)C1CC(=O)C1
• InChI: InChI=1S/C6H8O3/c1-9-6(8)4-2-5(7)3-4/h4H,2-3H2,1H3
• InChIKey: IHLHSAIBOSSHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxocyclobutane-1-carboxylate
• IUPAC Traditional name: methyl 3-oxocyclobutane-1-carboxylate
• Synonyms: Methyl 3-oxocyclobutanecarboxylate; Methyl 3-oxocyclobutane-1-carboxylate

Database IDs

• CAS Number: 695-95-4
• MDL Number: MFCD00604222
• PubChem SID: 162028985
• PubChem CID: 13992367

CALCULATED PROPERTIES

• Acid pKa: 16.408144
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.032304496
• LogD (pH = 7.4): -0.032304496
• Log P: -0.032304496
• Molar Refractivity: 30.0544 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; min 98%