aluminium(3+) ion tris(butan-1-olate)

• ChemBase ID: 303877
• Molecular Formular: C12H30AlO3
• Molecular Mass: 249.346338
• Monoisotopic Mass: 249.20103345
• SMILES: CCCC[O-].CCCC[O-].CCCC[O-].[AlH3+3]
• Canonical SMILES: [O-]CCCC.[O-]CCCC.[O-]CCCC.[AlH3+3]
• InChI: InChI=1S/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3
• InChIKey: MYWQGROTKMBNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(butan-1-olate)
• IUPAC Traditional name: aluminium(3+) ion tris(butan-1-olate)
• Synonyms: Aluminum tri-n-butoxide; Aluminum n-butoxide; 正-丁氧基铝

Database IDs

• CAS Number: 3085-30-1
• EC Number: 221-394-2
• MDL Number: MFCD00015237

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Lump
• Melting Point: 102°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN3181
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P280G-P305+P351+P338

Product Information

• Purity: 90+%