lithium(1+) ion butan-1-olate

• ChemBase ID: 107971
• Molecular Formular: C4H9LiO
• Molecular Mass: 80.05466
• Monoisotopic Mass: 80.08134446
• SMILES: [Li+].CCCC[O-]
• Canonical SMILES: [O-]CCCC.[Li+]
• InChI: InChI=1S/C4H9O.Li/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
• InChIKey: LTRVAZKHJRYLRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion butan-1-olate
• IUPAC Traditional name: LithoTab butyl hydroxide
• Synonyms: LITHIUM n-BUTOXIDE

Database IDs

• CAS Number: 2698-11-5
• PubChem SID: 162090132
• PubChem CID: 23676864

CALCULATED PROPERTIES

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 32.6852 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205632

MP Biomedicals Rare Chemical collection