dialuminium(3+) ion calcium octakis(propan-2-olate)

• ChemBase ID: 303257
• Molecular Formular: C24H62Al2CaO8
• Molecular Mass: 572.785356
• Monoisotopic Mass: 572.37013718
• SMILES: CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[AlH3+3].[AlH3+3].[Ca+2]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[AlH3+3].[AlH3+3].[Ca+2]
• InChI: InChI=1S/8C3H7O.2Al.Ca/c8*1-3(2)4;;;/h8*3H,1-2H3;;;/q8*-1;2*+3;+2
• InChIKey: UUJQYNSOHZQRLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dialuminium(3+) ion calcium octakis(propan-2-olate)
• IUPAC Traditional name: dialuminium(3+) ion calcium octakis(propan-2-olate)
• Synonyms: Calcium aluminum isopropoxide; Aluminum calcium isopropoxide; 异丙氧基钙铝, 99.8% (metals basis)

Database IDs

• CAS Number: 23275-27-6
• MDL Number: MFCD00143586

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 27.979 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 230-240°C/4.0mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1219
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-67
• Safety Statements: 16-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99.8% (metals basis),