1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) (CED0008058)

Record Information
Version1.0
Creation Date2016-05-19 04:43:53 UTC
Update Date2026-04-05 17:18:24 UTC
SynCED IDCED0008058
Secondary Accession Numbers
  • CHEM015121
Identification
Common Name1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1)
ClassSmall Molecule
Description
1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) is an organic compound with the formula C8H15ClN2 and an average molecular weight of 174.67 g/mol. 1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) belongs to the imidazoles, a subclass of azoles within the organic compounds. It is classified under the superclass of organoheterocyclic compounds. This substance has been identified as being found in or released from one recorded source: electrical and electronic equipment, specifically antennas.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Butylmethylimidazolium chlorideMeSH
(Bmim)CLMeSH
1-N-Butyl-3-methylimidazolium chlorideMeSH
1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1)MeSH
1-Butyl-3-methylimidazolium bromideMeSH
1-Butyl-3-methylimidazolium methylsulfateMeSH
(Bmim)BRMeSH
3-Butyl-1-methylimidazolium chlorideMeSH
BmimClMeSH
1-Butyl-3-methylimidazolium chlorideMeSH
Chemical FormulaC8H15ClN2
Average Molecular Mass174.670 g/mol
Monoisotopic Mass174.092 g/mol
CAS Registry Number79917-90-1
IUPAC Name1-butyl-3-methyl-1H-imidazol-3-ium chloride
Traditional Name1-butyl-3-methylimidazolium chloride
SMILES[Cl-].CCCCN1C=C[N+](C)=C1
InChI IdentifierInChI=1S/C8H15N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-8H,3-5H2,1-2H3;1H/q+1;/p-1
InChI KeyFHDQNOXQSTVAIC-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.75 g/LALOGPS
logP-2.4ALOGPS
logP-2.1ChemAxon
logS-2.4ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area8.81 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.73 m³·mol⁻¹ChemAxon
Polarizability17.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-70e5e57f6a0c1626fc5dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-70e5e57f6a0c1626fc5dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-70e5e57f6a0c1626fc5dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-d21b94029ce4a8f5e0d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-d21b94029ce4a8f5e0d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-d21b94029ce4a8f5e0d3Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
234.0 Log mg/kg [130:420]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000697Submarines?Submarines, while essential for military and research purposes, can be a source of synthetic chemical contamination due to their use of various industrial chemicals.Marine, shipping & aquaculturePubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02007Thermoplastic StarchIndustrial manufacturing & chemical processingPMC6835392
CEDs02255WaterAquatic systems & sedimentsPMC4508029 , PMC4508029
CEDs02956CoalEnergy, oil & gasPMC7970493
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.786
Statistical Significance
0.0224
Supporting Reference Compounds
425
E-value
174.771
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.786
Statistical Significance
0.0097
Supporting Reference Compounds
226
E-value
75.5137
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.786
Statistical Significance
0.0097
Supporting Reference Compounds
227
E-value
75.5137
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.786
Statistical Significance
0.0195
Supporting Reference Compounds
296
E-value
151.806
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.786
Statistical Significance
0.0019
Supporting Reference Compounds
70
E-value
14.5578
Cysteine protease ATG4B structureClick to view 3D structureCysteine protease ATG4BQ9Y4P1HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.786
Statistical Significance
0.0036
Supporting Reference Compounds
80
E-value
28.415
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.226 Low confidence
Statistical Significance
7.60e-04
Supporting Reference Compounds
1
E-value
5.91654
Click to view 3D structureNon-lysosomal glucosylceramidaseQ69ZF3Mus musculusPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.209 Low confidence
Statistical Significance
7.90e-04
Supporting Reference Compounds
1
E-value
6.15009
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9229
Supporting Reference Compounds
825
E-value
7184.63
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9127
Supporting Reference Compounds
793
E-value
7104.99
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.25 Low confidence
Statistical Significance
0.659
Supporting Reference Compounds
391
E-value
5130.65
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.321
Statistical Significance
0.3064
Supporting Reference Compounds
112
E-value
2385.3
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.25 Low confidence
Statistical Significance
0.7122
Supporting Reference Compounds
406
E-value
5544.11
Click to view 3D structureNucleotide-binding oligomerization domain-containing protein 2Q9HC29HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.324
Statistical Significance
0.3447
Supporting Reference Compounds
71
E-value
2683.38
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.209 Low confidence
Statistical Significance
0.0075
Supporting Reference Compounds
21
E-value
58.6205
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.25 Low confidence
Statistical Significance
0.8356
Supporting Reference Compounds
506
E-value
6505.47
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.222 Low confidence
Statistical Significance
0.2747
Supporting Reference Compounds
127
E-value
2138.36
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.324
Statistical Significance
0.2281
Supporting Reference Compounds
76
E-value
1775.51
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.25 Low confidence
Statistical Significance
0.8448
Supporting Reference Compounds
451
E-value
6576.55
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.25 Low confidence
Statistical Significance
0.8792
Supporting Reference Compounds
593
E-value
6844.27
Click to view 3D structureCeramide glucosyltransferaseO88693Mus musculusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0068
Supporting Reference Compounds
14
E-value
53.2489
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9726
Supporting Reference Compounds
1245
E-value
7571.85
Click to view 3D structureSucrase-isomaltaseB5THE3Mus musculusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.209 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
7
E-value
29.1156
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.25 Low confidence
Statistical Significance
0.8717
Supporting Reference Compounds
487
E-value
6786.51
Click to view 3D structureLysosomal alpha-glucosidaseP70699Mus musculusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.209 Low confidence
Statistical Significance
0.0036
Supporting Reference Compounds
7
E-value
28.0257
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1-Butyl-3-methylimidazolium hexafluorophosphate
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID2734161
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available