[(2-ethylhexanoyl)oxy]bario 2-ethylhexanoate

• ChemBase ID: 149109
• Molecular Formular: C16H30BaO4
• Molecular Mass: 423.734
• Monoisotopic Mass: 424.11965644
• SMILES: CCCCC(CC)C(=O)O[Ba]OC(=O)C(CC)CCCC
• Canonical SMILES: CCCCC(C(=O)O[Ba]OC(=O)C(CCCC)CC)CC
• 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: [(2-ethylhexanoyl)oxy]bario 2-ethylhexanoate
• IUPAC Traditional name: [(2-ethylhexanoyl)oxy]bario 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
• PubChem SID: 24862249; 162243277
• PubChem CID: 71311386

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2382
• LogD (pH = 7.4): 5.2382
• Log P: 5.2382
• Molar Refractivity: 78.643 cm^3
• Polarizability: 36.977097 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [CH3(CH2)3CH(C2H5)CO2]2Ba

DETAILS

Sigma Aldrich - 361704

Packaging
5 g in glass bottle
Application
Used in the preparation of thin-film superconductors.1