ethyl 2-acetyl-4-oxopentanoate

• ChemBase ID: 86326
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: O=C(C(C(=O)C)CC(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)CC(=O)C
• InChI: InChI=1S/C9H14O4/c1-4-13-9(12)8(7(3)11)5-6(2)10/h8H,4-5H2,1-3H3
• InChIKey: WANUOLLLVOSMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-4-oxopentanoate
• IUPAC Traditional name: ethyl 2-acetyl-4-oxopentanoate
• Synonyms: Ethyl 2-acetyl-4-oxopentanoate

Database IDs

• CAS Number: 41892-81-3
• MDL Number: MFCD00204229
• PubChem SID: 162073442
• PubChem CID: 3084847

CALCULATED PROPERTIES

• Acid pKa: 12.524826
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73148227
• LogD (pH = 7.4): 0.73147905
• 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

• Density: 1.06
• Refractive Index: 1.439
• Hydrophobicity(logP): 0.337

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%