methyl 3-methyl-2-oxobutanoate

• ChemBase ID: 310027
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)C(=O)C(C)C
• InChI: InChI=1S/C6H10O3/c1-4(2)5(7)6(8)9-3/h4H,1-3H3
• InChIKey: NKWVBPZZQFOVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-2-oxobutanoate
• IUPAC Traditional name: methyl 3-methyl-2-oxobutanoate
• Synonyms: methyl 3-methyl-2-oxobutanoate

Database IDs

• CAS Number: 3952-67-8
• MDL Number: MFCD12198846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6886234
• LogD (pH = 7.4): 1.6886234
• Log P: 1.6886234
• Molar Refractivity: 31.9602 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2