3,3-dimethyl-2-oxobutanoic acid

• ChemBase ID: 76891
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: OC(=O)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9)
• InChIKey: IAWVHZJZHDSEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxobutanoic acid
• IUPAC Traditional name: 3,3-dimethyl-2-oxobutanoic acid
• Synonyms: 3,3-Dimethyl-2-oxobutyric acid; Trimethylpyruvic acid; Trimethylpyruvic acid; 3,3-Dimethyl-2-oxobutanoic acid; 三甲基丙酮酸

Database IDs

• CAS Number: 815-17-8
• EC Number: 212-418-2
• MDL Number: MFCD00154352
• PubChem SID: 162041791
• PubChem CID: 13150

CALCULATED PROPERTIES

• Acid pKa: 3.5096748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11697517
• LogD (pH = 7.4): -1.5070676
• Log P: 1.8654103
• Molar Refractivity: 31.6921 cm^3
• Polarizability: 12.438887 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.353

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; ca. 60% aq. soln.