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331686-36-3 molecular structure
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propan-2-ylirontris(ylium) 2-ethylhexanoate oxidandiide

ChemBase ID: 303542
Molecular Formular: C11H22FeO3
Molecular Mass: 258.13558
Monoisotopic Mass: 258.09183206
SMILES and InChIs

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

Cite this record

CBID:303542 http://www.chembase.cn/molecule-303542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
331686-36-3
MDL Number
MFCD00798541

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
UN Number
UN1208 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-36/38-48/20-62-51/53-63-65-67 expand Show data source
Safety Statements
16-26-29-33-36/37-61-62 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
GHS09 expand Show data source
GHS Hazard statements
H225-H304-H361-H373-H315-H319-H336-H411-H401 expand Show data source
GHS Precautionary statements
P210-P280H-P273-P305+P351+P338-P301+P330+P331-P315 expand Show data source
Purity
5% w/v in hexane expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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