ethyl 3-oxocyclobutane-1-carboxylate

• ChemBase ID: 64031
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1(=O)CC(C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)C1CC(=O)C1
• InChI: InChI=1S/C7H10O3/c1-2-10-7(9)5-3-6(8)4-5/h5H,2-4H2,1H3
• InChIKey: BXBRFSMPBOTZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxocyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 3-oxocyclobutane-1-carboxylate
• Synonyms: Ethyl 3-oxocyclobutanecarboxylate; 3-Oxo-cyclobutanecarboxylic acid ethyl ester

Database IDs

• CAS Number: 87121-89-9
• MDL Number: MFCD09834114
• PubChem SID: 162029770
• PubChem CID: 22467070

CALCULATED PROPERTIES

• Acid pKa: 16.397572
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32450345
• LogD (pH = 7.4): 0.32450345
• Log P: 0.32450345
• Molar Refractivity: 34.803 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%; min 97%