ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate

• ChemBase ID: 54136
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1c(ccc(c1)OC(C(=O)OCC)C(=O)C)OC
• Canonical SMILES: CCOC(=O)C(C(=O)C)Oc1ccc(cc1)OC
• InChI: InChI=1S/C13H16O5/c1-4-17-13(15)12(9(2)14)18-11-7-5-10(16-3)6-8-11/h5-8,12H,4H2,1-3H3
• InChIKey: PIJKLMFBBJCAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenoxy)-3-oxobutanoate
• Synonyms: Ethyl 2-(4-methoxyphenoxy)acetoacetate

Database IDs

• MDL Number: MFCD10568346
• PubChem SID: 162058899
• PubChem CID: 56832334

CALCULATED PROPERTIES

• Acid pKa: 13.9479685
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1958654
• LogD (pH = 7.4): 2.1958654
• Log P: 1.9625322
• Molar Refractivity: 64.1179 cm^3
• Polarizability: 25.452467 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%