2-hydroxy-2,3-dimethylbutanoic acid

• ChemBase ID: 65909
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: OC(=O)C(O)(C)C(C)C
• Canonical SMILES: CC(C(C(=O)O)(O)C)C
• InChI: InChI=1S/C6H12O3/c1-4(2)6(3,9)5(7)8/h4,9H,1-3H3,(H,7,8)
• InChIKey: JRQZJRDOZAJRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-hydroxy-2,3-dimethylbutanoic acid
• Synonyms: 2-Hydroxy-2,3-dimethylbutanoic acid

Database IDs

• CAS Number: 3639-20-1
• MDL Number: MFCD16769962
• PubChem SID: 162031648
• PubChem CID: 12660978

CALCULATED PROPERTIES

• Acid pKa: 4.2087345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46199083
• LogD (pH = 7.4): -2.1790628
• Log P: 0.8484316
• Molar Refractivity: 32.5487 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%