ethyl 2-oxobutanoate

• ChemBase ID: 59187
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CCC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC
• InChI: InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3
• InChIKey: FJAKCEHATXBFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxobutanoate
• IUPAC Traditional name: ethyl 2-oxobutanoate
• Synonyms: Ethyl 2-oxobutanoate

Database IDs

• CAS Number: 15933-07-0
• MDL Number: MFCD03265336
• PubChem SID: 162063950
• PubChem CID: 85195

CALCULATED PROPERTIES

• Acid pKa: 17.482449
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5024451
• LogD (pH = 7.4): 1.5024451
• Log P: 1.5024451
• Molar Refractivity: 32.1343 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%