2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 273841
• Molecular Formular: C6H12O3
• Molecular Mass: 132.15768
• Monoisotopic Mass: 132.07864424
• SMILES: C(=O)(C(C(C)(C)C)O)O
• Canonical SMILES: OC(C(C)(C)C)C(=O)O
• InChI: InChI=1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)
• InChIKey: FWVNWTNCNWRCOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00029993
• PubChem SID: 164329751
• PubChem CID: 107211

CALCULATED PROPERTIES

• Acid pKa: 4.250295
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47753984
• LogD (pH = 7.4): -2.2049465
• Log P: 0.79366654
• Molar Refractivity: 32.2335 cm^3
• Polarizability: 12.974418 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%