methyl 2-methyl-3-oxopropanoate

• ChemBase ID: 800784
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=O)(C(C=O)C)OC
• Canonical SMILES: CC(C(=O)OC)C=O
• InChI: InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3-4H,1-2H3
• InChIKey: HWYJZXYVLPKDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51673-64-4

CALCULATED PROPERTIES

• Acid pKa: 9.916609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1991304
• LogD (pH = 7.4): 0.197845
• Log P: 0.1991468
• Molar Refractivity: 27.406 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%