2-methyl-5-oxopentan-2-yl acetate

• ChemBase ID: 797767
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CC(=O)OC(CCC=O)(C)C
• Canonical SMILES: O=CCCC(OC(=O)C)(C)C
• InChI: InChI=1S/C8H14O3/c1-7(10)11-8(2,3)5-4-6-9/h6H,4-5H2,1-3H3
• InChIKey: CCVZQYSFWDNPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxopentan-2-yl acetate
• IUPAC Traditional name: 2-methyl-5-oxopentan-2-yl acetate
• Synonyms: Acetic acid 1,1-dimethyl-4-oxo-butyl ester

Database IDs

• CAS Number: 110086-93-6

CALCULATED PROPERTIES

• Acid pKa: 15.848563
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46474102
• LogD (pH = 7.4): 0.46474102
• Log P: 0.46474102
• Molar Refractivity: 41.0834 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%