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331720-17-3 molecular structure
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iron(3+) ion 2-ethylhexanoate bis(propan-2-olate)

ChemBase ID: 303541
Molecular Formular: C14H29FeO4
Molecular Mass: 317.22266
Monoisotopic Mass: 317.14152191
SMILES and InChIs

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

Cite this record

CBID:303541 http://www.chembase.cn/molecule-303541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
331720-17-3
MDL Number
MFCD00798540

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 40583 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.144522  H Acceptors
H Donor LogD (pH = 5.5) 2.2845745 
LogD (pH = 7.4) 0.563084  Log P 2.7984512 
Molar Refractivity 51.0862 cm3 Polarizability 15.86637 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
UN Number
UN1219 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-36/38-63-67 expand Show data source
Safety Statements
16-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Hazard statements
H225-H361-H315-H319-H336 expand Show data source
GHS Precautionary statements
P210-P280H-P305+P351+P338-P337+P313 expand Show data source
Purity
10% w/v in isopropanol expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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