3-hydroxy-2-methylpropanoic acid

• ChemBase ID: 125384
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: O=C(O)C(C)CO
• Canonical SMILES: OCC(C(=O)O)C
• InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
• InChIKey: DBXBTMSZEOQQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: 3-hydroxyisobutyric acid
• Synonyms: 3-Hydroxyisobutyric acid; 3-Hydroxyisobutyric acid; 3-hydroxy-2-methylpropanoic acid

Database IDs

• CAS Number: 2068-83-9
• MDL Number: MFCD11975300
• PubChem SID: 162219734
• PubChem CID: 87
• CHEBI ID: 18064
• Chemspider ID: 85
• KEGG ID: C01188
• Wikipedia Title: 3-Hydroxyisobutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3653383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4242473
• LogD (pH = 7.4): -3.1750724
• Log P: -0.26059476
• Molar Refractivity: 23.6198 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.638

Product Information

• Purity: 95%