propan-2-ylirontris(ylium) 2-ethylhexanoate oxidandiide

• ChemBase ID: 303542
• Molecular Formular: C11H22FeO3
• Molecular Mass: 258.13558
• Monoisotopic Mass: 258.09183206
• SMILES: CCCCC(CC)C(=O)[O-].CC(C)[Fe+3].[O-2]
• Canonical SMILES: CC([Fe+3])C.CCCCC(C(=O)[O-])CC.[O-2]
• InChI: InChI=1S/C8H16O2.C3H7.Fe.O/c1-3-5-6-7(4-2)8(9)10;1-3-2;;/h7H,3-6H2,1-2H3,(H,9,10);3H,1-2H3;;/q;;+3;-2/p-1
• InChIKey: QGMKZGMVKBYOEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-ylirontris(ylium) 2-ethylhexanoate oxidandiide
• IUPAC Traditional name: isopropylirontris(ylium) 2-ethylhexanoate oxidandiide
• Synonyms: Iron(II) 2-ethylhexano-isopropoxide; Iron(II) 2-ethylhexanoate monoisopropoxide; 2-乙基己酸单异丙醇铁(II)

Database IDs

• CAS Number: 331686-36-3
• MDL Number: MFCD00798541

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); Nature polluting (N); X
• UN Number: UN1208
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/38-48/20-62-51/53-63-65-67
• Safety Statements: 16-26-29-33-36/37-61-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Hazard statements: H225-H304-H361-H373-H315-H319-H336-H411-H401
• GHS Precautionary statements: P210-P280H-P273-P305+P351+P338-P301+P330+P331-P315

Product Information

• Purity: 5% w/v in hexane