aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(butan-2-olate)

• ChemBase ID: 303900
• Molecular Formular: C14H30AlO5
• Molecular Mass: 305.366538
• Monoisotopic Mass: 305.19086269
• SMILES: CCC(C)[O-].CCC(C)[O-].CCOC(=O)/C=C(/C)\[O-].[AlH3+3]
• Canonical SMILES: CCC(C)[O-].CCC(C)[O-].CCOC(=O)/C=C(/C)\[O-].[AlH3+3]
• InChI: InChI=1S/C6H10O3.2C4H9O.Al/c1-3-9-6(8)4-5(2)7;2*1-3-4(2)5;/h4,7H,3H2,1-2H3;2*4H,3H2,1-2H3;/q;2*-1;+3/p-1/b5-4-
• InChIKey: FNZMQCYGPHUYMI-OAWHIZORSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(butan-2-olate)
• IUPAC Traditional name: aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(butan-2-olate)
• Synonyms: Aluminum di(sec-butoxide)acetoacetic ester chelate, tech.; 二仲丁氧基乙酰乙酸铝螯合物, tech.

Database IDs

• CAS Number: 24772-51-8
• EC Number: 246-455-0
• MDL Number: MFCD00084762

CALCULATED PROPERTIES

• Acid pKa: 9.348944
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75084805
• LogD (pH = 7.4): 0.7460535
• Log P: 0.75090957
• Molar Refractivity: 45.1562 cm^3
• Polarizability: 12.677388 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 76°C(169°F)
• Density: 1.03

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A

Product Information

• Purity: Al 8.4% min