nickel(2+) ion 2-ethylhexanoate propan-2-olate

• ChemBase ID: 303659
• Molecular Formular: C11H22NiO3
• Molecular Mass: 260.98398
• Monoisotopic Mass: 260.09223746
• SMILES: CCCCC(CC)C(=O)[O-].CC(C)[O-].[Ni+2]
• Canonical SMILES: [O-]C(C)C.CCCCC(C(=O)[O-])CC.[Ni+2]
• InChI: InChI=1S/C8H16O2.C3H7O.Ni/c1-3-5-6-7(4-2)8(9)10;1-3(2)4;/h7H,3-6H2,1-2H3,(H,9,10);3H,1-2H3;/q;-1;+2/p-1
• InChIKey: FZMNKVGNPDZWJL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion 2-ethylhexanoate propan-2-olate
• IUPAC Traditional name: nickel(2+) ion 2-ethylhexanoate propan-2-olate
• Synonyms: Nickel(II) 2-ethylhexano-isopropoxide; Nickel(II) 2-ethylhexanoate monoisopropoxide; 2-乙基己酸单异丙醇镍(II)

Database IDs

• MDL Number: MFCD01863473

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: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: UN1219
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-40-43-63-67
• Safety Statements: 16-26-33-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H225-H351-H361-H315-H319-H317-H336
• GHS Precautionary statements: P210-P280H-P243-P305+P351+P338

Product Information

• Purity: 99+% (m.b.), 5% w/v in isprpnl, pkgd under Ar in rslble ChemSeal bottles; 99+% (metals basis), 5% w/v in isopropanol