2,3-dimethylbutanoic acid

• ChemBase ID: 274232
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(=O)(C(C(C)C)C)O
• Canonical SMILES: CC(C(=O)O)C(C)C
• InChI: InChI=1S/C6H12O2/c1-4(2)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
• InChIKey: XFOASZQZPWEJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00045888
• PubChem SID: 164330142
• PubChem CID: 26608

CALCULATED PROPERTIES

• Acid pKa: 5.041884
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.164248
• LogD (pH = 7.4): -0.57992506
• Log P: 1.7517642
• Molar Refractivity: 30.9947 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.572

Product Information

• Purity: 95%