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663199-28-8 molecular structure
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3-butyl-1-methyl-1H-imidazol-3-ium dibutyl phosphate

ChemBase ID: 301050
Molecular Formular: C16H33N2O4P
Molecular Mass: 348.417981
Monoisotopic Mass: 348.21779418
SMILES and InChIs

SMILES:
O(P(=O)(OCCCC)[O-])CCCC.[n+]1(cn(cc1)C)CCCC
Canonical SMILES:
CCCC[n+]1ccn(c1)C.CCCCOP(=O)(OCCCC)[O-]
InChI:
InChI=1S/C8H15N2.C8H19O4P/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h6-8H,3-5H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKey:
NTXQJRGQUZXUMU-UHFFFAOYSA-M

Cite this record

CBID:301050 http://www.chembase.cn/molecule-301050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butyl-1-methyl-1H-imidazol-3-ium dibutyl phosphate
IUPAC Traditional name
C4mim dibutyl phosphate
Synonyms
1-n-Butyl-3-methylimidazolium di-n-butyl phosphate
CAS Number
663199-28-8
MDL Number
MFCD09265043

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.94101  H Acceptors
H Donor LogD (pH = 5.5) 0.034722295 
LogD (pH = 7.4) 0.0075742826  Log P 2.3836157 
Molar Refractivity 50.242 cm3 Polarizability 20.542587 Å3
Polar Surface Area 58.59 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4720 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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