methyl 5-methyl-3-oxohexanoate

• ChemBase ID: 797855
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CC(=O)CC(C)C)OC
• Canonical SMILES: COC(=O)CC(=O)CC(C)C
• InChI: InChI=1S/C8H14O3/c1-6(2)4-7(9)5-8(10)11-3/h6H,4-5H2,1-3H3
• InChIKey: WUGKTJAKSVEAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-3-oxohexanoate
• IUPAC Traditional name: methyl 5-methyl-3-oxohexanoate
• Synonyms: 5-Methyl-3-oxo-hexanoic acid methyl ester

Database IDs

• CAS Number: 30414-55-2

CALCULATED PROPERTIES

• Acid pKa: 9.6660595
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5764964
• LogD (pH = 7.4): 1.5741813
• Log P: 1.5765259
• Molar Refractivity: 41.0845 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%