aluminium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

• ChemBase ID: 303612
• Molecular Formular: C33H60AlO6
• Molecular Mass: 579.807438
• Monoisotopic Mass: 579.42052827
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[AlH3+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[AlH3+3]
• InChI: InChI=1S/3C11H20O2.Al/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3/b3*8-7-
• InChIKey: UREKUAIOJZNUGZ-LWTKGLMZSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• IUPAC Traditional name: aluminium(3+) ion tris((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• Synonyms: Aluminum(III)-DPM; Al(TMHD)3; Tris(2,2,6,6-tetramethyl-3,5-heptanedionato)aluminum(III); 三(2,2,6,6-四甲基-3,5-庚二酮)铝(III)

Database IDs

• CAS Number: 14319-08-5
• MDL Number: MFCD00058918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 9.938291

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 255-258°C
• Boiling Point: >400°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 99%