aluminium(3+) ion tris(octadec-9-enoate)

• ChemBase ID: 109284
• Molecular Formular: C54H102AlO6
• Molecular Mass: 874.365618
• Monoisotopic Mass: 873.74917961
• SMILES: [AlH3+3].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].[AlH3+3]
• InChI: InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3
• InChIKey: IKCOOALACZVGLI-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(octadec-9-enoate)
• IUPAC Traditional name: aluminium(3+) tris(9-octadecenoate)
• Synonyms: ALUMINUM OLEATE

Database IDs

• CAS Number: 688-37-9
• EC Number: 211-702-3
• PubChem SID: 162096110
• PubChem CID: 6505101

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• Molar Refractivity: 98.2393 cm^3
• Polarizability: 34.058086 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 45
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 05210460

MP Biomedicals Rare Chemical collection