ethyl 4-oxobutanoate

• ChemBase ID: 294945
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CCOC(=O)CCC=O
• Canonical SMILES: CCOC(=O)CCC=O
• InChI: InChI=1S/C6H10O3/c1-2-9-6(8)4-3-5-7/h5H,2-4H2,1H3
• InChIKey: QFMPHCGACBODIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxobutanoate
• IUPAC Traditional name: 4-oxo-butyric acid ethyl ester
• Synonyms: 3-ethoxycarbonylpropionaldehyde

Database IDs

• CAS Number: 10138-10-0
• PubChem SID: 180680476
• PubChem CID: 82395

CALCULATED PROPERTIES

• Acid pKa: 14.236501
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 7.4): -0.054397274
• Log P: -0.05439721
• Molar Refractivity: 32.1293 cm^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• LogD (pH = 5.5): -0.05439721
• Polarizability: 12.67607 Å^3

PROPERTIES

Product Information

• Purity: min 97%