ammonium 3-methylbutanoate

• ChemBase ID: 106958
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: [NH4+].CC(C)CC(=O)[O-]
• Canonical SMILES: CC(CC(=O)[O-])C.[NH4+]
• InChI: InChI=1S/C5H10O2.H3N/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H,6,7);1H3
• InChIKey: RKCHCKMAQPJXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 3-methylbutanoate
• IUPAC Traditional name: ammonium isovalerate
• Synonyms: AMMONIUM ISOVALERATE

Database IDs

• CAS Number: 7563-33-9
• PubChem SID: 162088794
• PubChem CID: 10103158

CALCULATED PROPERTIES

• Acid pKa: 5.010233
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5975954
• LogD (pH = 7.4): -1.152361
• Log P: 1.2087779
• Molar Refractivity: 37.2573 cm^3
• Polarizability: 10.361316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true