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

• ChemBase ID: 303901
• Molecular Formular: C12H26AlO5
• Molecular Mass: 277.313378
• Monoisotopic Mass: 277.15956256
• SMILES: CCOC(=O)/C=C(/C)\[O-].CC(C)[O-].CC(C)[O-].[AlH3+3]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.CCOC(=O)/C=C(/C)\[O-].[AlH3+3]
• InChI: InChI=1S/C6H10O3.2C3H7O.Al/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h4,7H,3H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b5-4-
• InChIKey: MQQXUGFEQSCYIA-OAWHIZORSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(propan-2-olate)
• IUPAC Traditional name: aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(propan-2-olate)
• Synonyms: Aluminum di(isopropoxide)acetoacetic ester chelate; 二异丙氧基乙酰乙酸铝螯合物

Database IDs

• CAS Number: 14782-75-3
• EC Number: 238-851-7
• MDL Number: MFCD00135521

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Flash Point: 50°C(122°F)
• Density: 1.05

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: Al 9.6% min