lithium(1+) ion 2-methylpropanoate

• ChemBase ID: 303358
• Molecular Formular: C4H7LiO2
• Molecular Mass: 94.03818
• Monoisotopic Mass: 94.06060901
• SMILES: [Li+].CC(C)C(=O)[O-]
• Canonical SMILES: CC(C(=O)[O-])C.[Li+]
• InChI: InChI=1S/C4H8O2.Li/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);/q;+1/p-1
• InChIKey: IIDVGIFOWJJSIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-methylpropanoate
• IUPAC Traditional name: lithium(1+) ion isobutyrate
• Synonyms: Lithium isobutyrate; 异丁酸锂

Database IDs

• CAS Number: 25179-23-1
• MDL Number: MFCD00210622

CALCULATED PROPERTIES

• Acid pKa: 4.866878
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29673278
• LogD (pH = 7.4): -1.4724898
• Log P: 1.0201764
• Molar Refractivity: 32.6822 cm^3
• Polarizability: 8.534485 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder/ lump

Safety Information

• Storage Warning: Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 98+%