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284049-75-8 molecular structure
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1-butyl-3-methyl-1H-imidazol-3-ium acetate

ChemBase ID: 142073
Molecular Formular: C10H18N2O2
Molecular Mass: 198.26212
Monoisotopic Mass: 198.13682783
SMILES and InChIs

SMILES:
CCCCn1cc[n+](c1)C.CC(=O)[O-]
Canonical SMILES:
[O-]C(=O)C.CCCCn1cc[n+](c1)C
InChI:
InChI=1S/C8H15N2.C2H4O2/c1-3-4-5-10-7-6-9(2)8-10;1-2(3)4/h6-8H,3-5H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKey:
BSKSXTBYXTZWFI-UHFFFAOYSA-M

Cite this record

CBID:142073 http://www.chembase.cn/molecule-142073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-3-methyl-1H-imidazol-3-ium acetate
IUPAC Traditional name
1-butyl-3-methylimidazolium acetate
Synonyms
Basionics® BC 02
1-Butyl-3-methylimidazolium acetate
1-丁基-3-甲基咪唑乙酸盐
CAS Number
284049-75-8
MDL Number
MFCD06798175
PubChem SID
24864821
162236304
PubChem CID
15953398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15953398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1459775  LogD (pH = 7.4) -2.1459775 
Log P -2.1459775  Molar Refractivity 42.7263 cm3
Polarizability 16.443125 Å3 Polar Surface Area 8.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
153 °C expand Show data source
307.4 °F expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥95% expand Show data source
≥96.0% (HPLC) expand Show data source
Grade
BASF quality expand Show data source
Impurities
≤0.5% water expand Show data source
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C10H18N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 39952 external link
General description
produced by Sigma-Aldrich, production and use of trademark licensed from BASF
Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle
100 g in glass bottle
Application
Basionic Ionic Liquids
Legal Information
Basionics is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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