| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:31:17 UTC |
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| Update Date | 2016-11-09 01:09:15 UTC |
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| Accession Number | CHEM003981 |
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| Identification |
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| Common Name | Ethyl methanesulfonate |
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| Class | Small Molecule |
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| Description | A methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. |
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| Contaminant Sources | - Clean Air Act Chemicals
- HPV EPA Chemicals
- IARC Carcinogens Group 2B
- 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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| EMS | ChEBI | | Ethyl mesylate | ChEBI | | Ethyl methanesulphonate | ChEBI | | Methylsulfonic acid ethyl ester | ChEBI | | Methylsulfonic acid, ethyl ester | ChEBI | | Ethyl mesylic acid | Generator | | Ethyl methanesulfonic acid | Generator | | Ethyl methanesulphonic acid | Generator | | Methylsulfonate ethyl ester | Generator | | Methylsulphonate ethyl ester | Generator | | Methylsulphonic acid ethyl ester | Generator | | Methylsulfonate, ethyl ester | Generator | | Methylsulphonate, ethyl ester | Generator | | Methylsulphonic acid, ethyl ester | Generator | | Ethyl mesilate | MeSH | | Ethylmesilate | MeSH | | Ethylmesylate | MeSH | | Ethylmethane sulfonate | MeSH | | Mesilate, ethyl | MeSH | | Mesylate, ethyl | MeSH | | Methanesulfonate, ethyl | MeSH | | Sulfonate, ethylmethane | MeSH |
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| Chemical Formula | C3H8O3S |
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| Average Molecular Mass | 124.150 g/mol |
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| Monoisotopic Mass | 124.019 g/mol |
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| CAS Registry Number | 62-50-0 |
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| IUPAC Name | ethyl methanesulfonate |
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| Traditional Name | ethyl methanesulfonate |
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| SMILES | CCOS(C)(=O)=O |
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| InChI Identifier | InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3 |
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| InChI Key | PLUBXMRUUVWRLT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organosulfonic acid esters. These are esters of sulfonic acid, which have the general structure RS(=O)2OR' (R,R' = organyl, not H). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfonic acids and derivatives |
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| Sub Class | Organosulfonic acids and derivatives |
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| Direct Parent | Organosulfonic acid esters |
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| Alternative Parents | |
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| Substituents | - Organosulfonic acid ester
- Sulfonic acid ester
- Sulfonyl
- Methanesulfonate
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9200000000-d2563010c72717dfcffa | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-2900000000-d08af6b24dbc6248ba8a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4900000000-93d78cac08977c30a42b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002b-9100000000-dcfdf418d17d7390dce6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-3900000000-39a7137df17d05ae8393 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9100000000-3437162771397cca1f23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-02f6f78ea75785fa5db5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-7900000000-577e520c5509af9c7a07 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9300000000-93d3c288d079223ffc6d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7cafdbffb3b5305c13eb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-9000000000-f68729148bbe16538f4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-83ce64fffff35cc78b9e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-fb43524fa5c9a3e48367 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | 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 | HMDB0252053 |
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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 | Ethyl_methanesulfonate |
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| Chemspider ID | 5887 |
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| ChEBI ID | 23994 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C19239 |
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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 | |
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