ethyl 2-oxopentanoate

• ChemBase ID: 69779
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(C(=O)CCC)OCC
• Canonical SMILES: CCCC(=O)C(=O)OCC
• InChI: InChI=1S/C7H12O3/c1-3-5-6(8)7(9)10-4-2/h3-5H2,1-2H3
• InChIKey: YERWBBMSDMSDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxopentanoate
• IUPAC Traditional name: ethyl 2-oxopentanoate
• Synonyms: Ethyl 2-oxovalerate

Database IDs

• CAS Number: 50461-74-0
• MDL Number: MFCD06410882
• PubChem SID: 162035504
• PubChem CID: 123521

CALCULATED PROPERTIES

• Acid pKa: 18.132166
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9470139
• LogD (pH = 7.4): 1.9470139
• Log P: 1.9470139
• Molar Refractivity: 36.7353 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%