ethyl 2,4-dioxohexanoate

• ChemBase ID: 253712
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=O)(C(=O)OCC)CC(=O)CC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)CC
• InChI: InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3
• InChIKey: JGFBKJBAYISHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxohexanoate
• IUPAC Traditional name: ethyl 2,4-dioxohexanoate
• Synonyms: ethyl 2,4-dioxohexanoate

Database IDs

• CAS Number: 13246-52-1
• MDL Number: MFCD03265450
• PubChem SID: 164309622
• PubChem CID: 61590

CALCULATED PROPERTIES

• Acid pKa: 8.37151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.723716
• LogD (pH = 7.4): 1.680268
• Log P: 1.7242991
• Molar Refractivity: 42.0295 cm^3
• Polarizability: 16.464851 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%