ethyl 4,4-diethoxy-3-oxobutanoate

• ChemBase ID: 289453
• Molecular Formular: C10H18O5
• Molecular Mass: 218.24692
• Monoisotopic Mass: 218.11542368
• SMILES: O=C(OCC)CC(=O)C(OCC)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(OCC)OCC
• InChI: InChI=1S/C10H18O5/c1-4-13-9(12)7-8(11)10(14-5-2)15-6-3/h10H,4-7H2,1-3H3
• InChIKey: HYVRRAANXHHPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-diethoxy-3-oxobutanoate
• IUPAC Traditional name: ethyl 4,4-diethoxy-3-oxobutanoate
• Synonyms: Ethyl 4,4-diethoxy-3-oxobutanoate

Database IDs

• CAS Number: 10495-09-7
• PubChem SID: 180674984
• PubChem CID: 11138577

CALCULATED PROPERTIES

• Acid pKa: 9.991339
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3950775
• LogD (pH = 7.4): 1.3939807
• Log P: 1.3950914
• Molar Refractivity: 53.9568 cm^3
• Polarizability: 21.461906 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%