barium(2+) ion dioctadecanoate

• ChemBase ID: 107556
• Molecular Formular: C36H70BaO4
• Molecular Mass: 704.2656
• Monoisotopic Mass: 704.43265772
• SMILES: [Ba+2].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
• InChI: InChI=1S/2C18H36O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
• InChIKey: AGXUVMPSUKZYDT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion dioctadecanoate
• IUPAC Traditional name: barium(2+) bis(formula 300)
• Synonyms: BARIUM STEARATE

Database IDs

• CAS Number: 6865-35-6
• PubChem SID: 162093661
• PubChem CID: 197077

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: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WI2840000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28