| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:43:53 UTC |
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| Update Date | 2016-11-09 01:15:09 UTC |
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| Accession Number | CHEM015121 |
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| Identification |
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| Common Name | 1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) |
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| Class | Small Molecule |
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| Description | 1-Butyl-3-methylimidazolium hexafluorophosphate, also known as BMIM-PF6, is a viscous, colourless, hydrophobic and non-water-soluble ionic liquid with a melting point of -8 °C. Together with 1-butyl-3-methylimidazolium tetrafluoroborate, BMIM-BF4, it is one of the most widely studied ionic liquids. It is known to very slowly decompose in the presence of water. |
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| Contaminant Sources | - HPV EPA Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Butylmethylimidazolium chloride | MeSH | | (Bmim)CL | MeSH | | 1-N-Butyl-3-methylimidazolium chloride | MeSH | | 1H-Imidazolium, 3-butyl-1-methyl-, chloride (1:1) | MeSH | | 1-Butyl-3-methylimidazolium bromide | MeSH | | 1-Butyl-3-methylimidazolium methylsulfate | MeSH | | (Bmim)BR | MeSH | | 3-Butyl-1-methylimidazolium chloride | MeSH | | BmimCl | MeSH | | 1-Butyl-3-methylimidazolium chloride | MeSH |
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| Chemical Formula | C8H15ClN2 |
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| Average Molecular Mass | 174.670 g/mol |
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| Monoisotopic Mass | 174.092 g/mol |
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| CAS Registry Number | 79917-90-1 |
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| IUPAC Name | 1-butyl-3-methyl-1H-imidazol-3-ium chloride |
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| Traditional Name | 1-butyl-3-methylimidazolium chloride |
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| SMILES | [Cl-].CCCCN1C=C[N+](C)=C1 |
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| InChI Identifier | InChI=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 |
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| InChI Key | FHDQNOXQSTVAIC-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Imidazoles |
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| Direct Parent | N-substituted imidazoles |
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| Alternative Parents | |
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| Substituents | - N-substituted imidazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic chloride salt
- Organic salt
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-70e5e57f6a0c1626fc5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-70e5e57f6a0c1626fc5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-0900000000-70e5e57f6a0c1626fc5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-d21b94029ce4a8f5e0d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-d21b94029ce4a8f5e0d3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0900000000-d21b94029ce4a8f5e0d3 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | 1-Butyl-3-methylimidazolium hexafluorophosphate |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 2734161 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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