ethyl 3-acetyl-4-oxopentanoate

• ChemBase ID: 122169
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(C(=O)C)(C(=O)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(=O)C)C(=O)C
• InChI: InChI=1S/C9H14O4/c1-4-13-9(12)5-8(6(2)10)7(3)11/h8H,4-5H2,1-3H3
• InChIKey: NKGFIBABDQHCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-acetyl-4-oxopentanoate
• IUPAC Traditional name: ethyl 3-acetyl-4-oxopentanoate
• Synonyms: ethyl 3-acetyl-4-oxopentanoate

Database IDs

• CAS Number: 18835-02-4
• MDL Number: MFCD06384307
• PubChem SID: 162216522
• PubChem CID: 87820

CALCULATED PROPERTIES

• Acid pKa: 10.832696
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49814695
• LogD (pH = 7.4): 0.49798992
• Log P: 0.49814898
• Molar Refractivity: 46.4486 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%