aluminium(3+) ion tridecanoate

• ChemBase ID: 112277
• Molecular Formular: C30H60AlO6
• Molecular Mass: 543.775338
• Monoisotopic Mass: 543.42052827
• SMILES: [AlH3+3].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].[AlH3+3]
• InChI: InChI=1S/3C10H20O2.Al/c3*1-2-3-4-5-6-7-8-9-10(11)12;/h3*2-9H2,1H3,(H,11,12);/q;;;+3/p-3
• InChIKey: ISGZBAMXNZISAX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tridecanoate
• IUPAC Traditional name: aluminium(3+) ion tridecanoate
• Synonyms: ALUMINUM CAPRATE

Database IDs

• CAS Number: 22620-93-5
• EC Number: 245-135-8
• PubChem SID: 162097304
• PubChem CID: 19710439

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9333653
• LogD (pH = 7.4): 1.1742302
• Log P: 3.5891707
• Molar Refractivity: 60.3147 cm^3
• Polarizability: 19.546532 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 24
• 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 - 05223274

MP Biomedicals Rare Chemical collection