aluminium(3+) ion tris(butan-2-olate)

• ChemBase ID: 295271
• Molecular Formular: C12H30AlO3
• Molecular Mass: 249.346338
• Monoisotopic Mass: 249.20103345
• SMILES: CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].[AlH3+3]
• Canonical SMILES: CCC(C)[O-].CCC(C)[O-].CCC(C)[O-].[AlH3+3]
• InChI: InChI=1S/3C4H9O.Al/c3*1-3-4(2)5;/h3*4H,3H2,1-2H3;/q3*-1;+3
• InChIKey: WOZZOSDBXABUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(butan-2-olate)
• IUPAC Traditional name: aluminium(3+) ion tris(butan-2-olate)
• Synonyms: Aluminum tri-sec-butoxide; Aluminum sec-butoxide; 仲丁氧基铝; 仲丁醇铝

Database IDs

• CAS Number: 2269-22-9
• EC Number: 218-871-2
• MDL Number: MFCD00009327
• Beilstein Number: 3910908
• PubChem SID: 180680802
• PubChem CID: 61289

CALCULATED PROPERTIES

• Acid pKa: 17.686255
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7773283
• LogD (pH = 7.4): 0.7773283
• Log P: 0.7773283
• Molar Refractivity: 32.503 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hydrolyzes in water. Soluble in aromatic hydrocarbons, alcohols
• Apperance: Liquid
• Boiling Point: 200-206°C/30mm
• Flash Point: 27°C(82°F)
• Density: 0.967
• Refractive Index: 1.4390

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H302-H312-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 95%; 97%
• Packaging: packaged under Argon in resealable ChemSeal? bottles