ethyl 4-methoxy-3-oxobutanoate

• ChemBase ID: 88872
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: O(CC)C(=O)CC(=O)COC
• Canonical SMILES: CCOC(=O)CC(=O)COC
• InChI: InChI=1S/C7H12O4/c1-3-11-7(9)4-6(8)5-10-2/h3-5H2,1-2H3
• InChIKey: CMKOJBYFNYDATH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methoxy-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-methoxy-3-oxobutanoate
• Synonyms: Ethyl 4-methoxyacetoacetate; ethyl 4-methoxy-3-oxobutanoate

Database IDs

• MDL Number: MFCD07783018
• PubChem SID: 162075770
• PubChem CID: 12645099

CALCULATED PROPERTIES

• Acid pKa: 9.934229
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5604061
• LogD (pH = 7.4): 0.55915546
• Log P: 0.3270887
• Molar Refractivity: 38.51 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%