ethyl 2-oxoheptanoate

• ChemBase ID: 289802
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCCCCC(=O)C(=O)OCC
• Canonical SMILES: CCCCCC(=O)C(=O)OCC
• InChI: InChI=1S/C9H16O3/c1-3-5-6-7-8(10)9(11)12-4-2/h3-7H2,1-2H3
• InChIKey: FQBGVMOKNNQVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxoheptanoate
• IUPAC Traditional name: ethyl 2-oxoheptanoate
• Synonyms: Ethyl 2-oxoheptanoate

Database IDs

• CAS Number: 13088-50-1
• PubChem SID: 180675333
• PubChem CID: 11745091

CALCULATED PROPERTIES

• Acid pKa: 17.948883
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8361511
• LogD (pH = 7.4): 2.8361511
• Log P: 2.8361511
• Molar Refractivity: 45.9373 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%