ethyl 2-methoxy-3-oxobutanoate

• ChemBase ID: 292758
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: CCOC(=O)C(OC)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)OC
• InChI: InChI=1S/C7H12O4/c1-4-11-7(9)6(10-3)5(2)8/h6H,4H2,1-3H3
• InChIKey: DRZYDJCJGUTAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methoxy-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-methoxy-3-oxobutanoate
• Synonyms: Ethyl 2-methoxy-3-oxobutanoate

Database IDs

• CAS Number: 129400-09-5
• PubChem SID: 180678289
• PubChem CID: 14721685

CALCULATED PROPERTIES

• Acid pKa: 13.403469
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66251165
• LogD (pH = 7.4): 0.6625112
• Log P: 0.4291783
• Molar Refractivity: 38.146 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%