ethyl 2,2-dimethyl-3-oxobutanoate

• ChemBase ID: 798053
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C(C(=O)C)(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)(C)C
• InChI: InChI=1S/C8H14O3/c1-5-11-7(10)8(3,4)6(2)9/h5H2,1-4H3
• InChIKey: NVAHZHOCRQCUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2,2-dimethyl-3-oxobutanoate
• Synonyms: 2,2-Dimethyl-3-oxo-butyric acid ethyl ester

Database IDs

• CAS Number: 597-04-6

CALCULATED PROPERTIES

• Acid pKa: 18.430004
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6002108
• LogD (pH = 7.4): 1.6002108
• Log P: 1.6002108
• Molar Refractivity: 41.1321 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%