ethyl 2-oxohexanoate

• ChemBase ID: 69689
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C(=O)CCCC)OCC
• Canonical SMILES: CCCCC(=O)C(=O)OCC
• InChI: InChI=1S/C8H14O3/c1-3-5-6-7(9)8(10)11-4-2/h3-6H2,1-2H3
• InChIKey: WRQGPGZATPOHHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5753-96-8
• MDL Number: MFCD09952021
• PubChem SID: 162035415
• PubChem CID: 10236026

CALCULATED PROPERTIES

• Acid pKa: 17.984
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3915825
• LogD (pH = 7.4): 2.3915825
• Log P: 2.3915825
• Molar Refractivity: 41.3363 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%