sodium butan-1-olate

• ChemBase ID: 112736
• Molecular Formular: C4H9NaO
• Molecular Mass: 96.10343
• Monoisotopic Mass: 96.05510919
• SMILES: [Na+].CCCC[O-]
• Canonical SMILES: [O-]CCCC.[Na+]
• InChI: InChI=1S/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
• InChIKey: SYXYWTXQFUUWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium butan-1-olate
• IUPAC Traditional name: potassium butyl hydroxide
• Synonyms: SODIUM BUTOXIDE, 50% IN BUTANOL

Database IDs

• CAS Number: 2372-45-4
• PubChem SID: 162097552
• PubChem CID: 23669364

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

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• Risk Statements: R:10-25
• Safety Statements: S:16-28-29-36/37/39-45