aluminium(3+) ion trioctadecanoate

• ChemBase ID: 107913
• Molecular Formular: C54H108AlO6
• Molecular Mass: 880.413258
• Monoisotopic Mass: 879.79612981
• SMILES: [AlH3+3].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[AlH3+3]
• InChI: InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3
• InChIKey: CEGOLXSVJUTHNZ-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion trioctadecanoate
• IUPAC Traditional name: aluminium(3+) ion tris(n-octadecanoate); aluminium(3+) tris(formula 300)
• Synonyms: Aluminum octadecanoate; Aluminum stearate, tech.; ALUMINUM STEARATE; 硬脂酸铝, tech.

Database IDs

• CAS Number: 637-12-7
• EC Number: 211-279-5
• MDL Number: MFCD00036389
• Merck Index: 14364
• PubChem SID: 162094283
• PubChem CID: 12496

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 97.1227 cm^3
• Polarizability: 34.295197 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 48
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 103°C; 105-115°C

Safety Information

• RTECS: WI2820000
• European Hazard Symbols: Flammable (F)
• Risk Statements: R:15-17
• Safety Statements: S:7/8
• TSCA Listed: 是