barium(2+) ion bis(2-ethylhexanoate)

• ChemBase ID: 303748
• Molecular Formular: C16H30BaO4
• Molecular Mass: 423.734
• Monoisotopic Mass: 424.11965644
• SMILES: CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Ba+2]
• InChI: InChI=1S/2C8H16O2.Ba/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
• InChIKey: VJFFDDQGMMQGTQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(2-ethylhexanoate)
• IUPAC Traditional name: barium(2+) ion bis(2-ethylhexanoate)
• Synonyms: Barium 2-ethylhexanoate; 2-乙基己酸钡

Database IDs

• CAS Number: 2457-01-4
• EC Number: 219-535-8
• MDL Number: MFCD00058696

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid; Viscous liquid

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/22-63
• Safety Statements: 28-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H361-H302-H332
• GHS Precautionary statements: P261-P281-P304+P340-P301+P312-P405-P501A

Product Information

• Purity: 20% w/w in 2-ethylhexanoic acid; 99.8% (metals basis), typically 75% w/w in 2-ethylhexanoic acid