ethyl 5-methyl-3-oxohexanoate

• ChemBase ID: 286442
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: C(C(=O)OCC)C(=O)CC(C)C
• Canonical SMILES: CCOC(=O)CC(=O)CC(C)C
• InChI: InChI=1S/C9H16O3/c1-4-12-9(11)6-8(10)5-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: FNVGQABNHXEIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-3-oxohexanoate
• IUPAC Traditional name: ethyl 5-methyl-3-oxohexanoate
• Synonyms: ethyl 5-methyl-3-oxohexanoate

Database IDs

• CAS Number: 34036-16-3
• MDL Number: MFCD00086868
• PubChem SID: 180671973
• PubChem CID: 96344

CALCULATED PROPERTIES

• Acid pKa: 9.475366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1666212
• LogD (pH = 7.4): 2.1630337
• Log P: 1.9333339
• Molar Refractivity: 45.8331 cm^3
• Polarizability: 18.163218 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%; 95+%