iron(3+) ion 2-ethylhexanoate bis(propan-2-olate)

• ChemBase ID: 303541
• Molecular Formular: C14H29FeO4
• Molecular Mass: 317.22266
• Monoisotopic Mass: 317.14152191
• SMILES: CCCCC(CC)C(=O)[O-].CC(C)[O-].CC(C)[O-].[Fe+3]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.CCCCC(C(=O)[O-])CC.[Fe+3]
• InChI: InChI=1S/C8H16O2.2C3H7O.Fe/c1-3-5-6-7(4-2)8(9)10;2*1-3(2)4;/h7H,3-6H2,1-2H3,(H,9,10);2*3H,1-2H3;/q;2*-1;+3/p-1
• InChIKey: LMHKERTXMMAVEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion 2-ethylhexanoate bis(propan-2-olate)
• IUPAC Traditional name: iron(3+) ion 2-ethylhexanoate bis(propan-2-olate)
• Synonyms: Iron(III) 2-ethylhexano-isopropoxide; Iron(III) 2-ethylhexanoate diisopropoxide; 2-乙基己酸二异丙醇铁(III)

Database IDs

• CAS Number: 331720-17-3
• MDL Number: MFCD00798540

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: 11-36/38-63-67
• Safety Statements: 16-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Hazard statements: H225-H361-H315-H319-H336
• GHS Precautionary statements: P210-P280H-P305+P351+P338-P337+P313

Product Information

• Purity: 10% w/v in isopropanol