methyl 2,2-dimethyl-3-oxobutanoate

• ChemBase ID: 302212
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CC(=O)C(C)(C)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)C)(C)C
• InChI: InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3
• InChIKey: LVSDLZIEHYYLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dimethyl-3-oxobutanoate
• IUPAC Traditional name: methyl 2,2-dimethyl-3-oxobutanoate
• Synonyms: 2,2-Dimethylacetoacetic acid methyl ester; Methyl 2,2-dimethylacetoacetate; 2,2-二甲基乙酰乙酸甲酯

Database IDs

• CAS Number: 38923-57-8
• EC Number: 254-189-1
• MDL Number: MFCD00026232
• Beilstein Number: 1753940

CALCULATED PROPERTIES

• Acid pKa: 18.429934
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2434028
• LogD (pH = 7.4): 1.2434028
• Log P: 1.2434028
• Molar Refractivity: 36.3835 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-74°C/15mm
• Density: 0.999
• Refractive Index: 1.4205

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%