ethyl 6-oxohexanoate

• ChemBase ID: 294948
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCOC(=O)CCCCC=O
• Canonical SMILES: O=CCCCCC(=O)OCC
• InChI: InChI=1S/C8H14O3/c1-2-11-8(10)6-4-3-5-7-9/h7H,2-6H2,1H3
• InChIKey: UWNBKRSENSOXKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxohexanoate
• IUPAC Traditional name: ethyl 6-oxohexanoate
• Synonyms: Hexanoic acid, 6-oxo-, ethyl ester

Database IDs

• CAS Number: 27983-42-2
• PubChem SID: 180680479
• PubChem CID: 11171124

CALCULATED PROPERTIES

• Acid pKa: 17.66451
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8347401
• LogD (pH = 7.4): 0.8347401
• Log P: 0.8347401
• Molar Refractivity: 41.3313 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: min 96%