3-hydroxy-2-methylbutanoic acid

• ChemBase ID: 170777
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: C(C(O)C)(C)C(=O)O
• Canonical SMILES: CC(C(C(=O)O)C)O
• InChI: InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
• InChIKey: VEXDRERIMPLZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylbutanoic acid
• IUPAC Traditional name: nilic acid
• Synonyms: 2-Methyl-3-hydroxybutyric Acid; 3-Hydroxy-2-methylbutyric Acid; Nilic Acid; α-Methyl-β-hydroxybutyric Acid; 3-Hydroxy-2-methylbutanoic Acid

Database IDs

• CAS Number: 473-86-9
• PubChem SID: 164226687
• PubChem CID: 160471

CALCULATED PROPERTIES

• Acid pKa: 4.513689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.871744
• LogD (pH = 7.4): -2.6418986
• Log P: 0.15598027
• Molar Refractivity: 28.0386 cm^3
• Polarizability: 11.1556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale orange Oil

Safety Information

• Storage Condition: Refrigerator