2-oxoethyl acetate

• ChemBase ID: 87164
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: O=CCOC(=O)C
• Canonical SMILES: O=CCOC(=O)C
• InChI: InChI=1S/C4H6O3/c1-4(6)7-3-2-5/h2H,3H2,1H3
• InChIKey: GUPGZURVZDIQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxoethyl acetate
• IUPAC Traditional name: 2-oxoethyl acetate
• Synonyms: Acetyloxyacetaldehyde 98%

Database IDs

• CAS Number: 5371-49-3
• MDL Number: MFCD00043840
• PubChem SID: 162074280
• PubChem CID: 11115995

CALCULATED PROPERTIES

• Acid pKa: 12.088896
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7580847
• LogD (pH = 7.4): -0.7580935
• Log P: -0.7580846
• Molar Refractivity: 22.572 cm^3
• Polarizability: 9.04463 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true