ethyl 5-oxopentanoate

• ChemBase ID: 294946
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCOC(=O)CCCC=O
• Canonical SMILES: CCOC(=O)CCCC=O
• InChI: InChI=1S/C7H12O3/c1-2-10-7(9)5-3-4-6-8/h6H,2-5H2,1H3
• InChIKey: WUPBOSISFPJABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxopentanoate
• IUPAC Traditional name: ethyl 5-oxopentanoate
• Synonyms: Pentanoic acid, 5-oxo-, ethyl ester

Database IDs

• CAS Number: 22668-36-6
• PubChem SID: 180680477
• PubChem CID: 11137279

CALCULATED PROPERTIES

• Acid pKa: 16.598732
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39017147
• LogD (pH = 7.4): 0.39017147
• Log P: 0.39017147
• Molar Refractivity: 36.7303 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 97%