Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 04:18:53 UTC |
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Update Date | 2016-11-09 01:14:51 UTC |
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Accession Number | CHEM013815 |
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Identification |
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Common Name | Perfluoroalkyl(C8-C18)ethyl mercaptan |
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Class | Small Molecule |
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Description | A 5-oxo-2-furylacetic acid having the C=C double bond at the 3,4-position. |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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2,5-Dihydro-5-oxofuran-2-acetate | ChEBI | 2-oxo-2,5-Dihydrofuran-5-acetate | ChEBI | 4-Carboxymethyl-4-hydroxyisocrotonolactone | ChEBI | 5-oxo-2,5-Dihydrofuran-2-acetate | ChEBI | Muconolactone | ChEBI | 2,5-Dihydro-5-oxofuran-2-acetic acid | Generator | 2-oxo-2,5-Dihydrofuran-5-acetic acid | Generator | 5-oxo-2,5-Dihydrofuran-2-acetic acid | Generator | 5-oxo-2,5-Dihydro-2-furylacetate | Generator | Muconolactone, 5-(2)H-labeled | MeSH |
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Chemical Formula | C6H6O4 |
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Average Molecular Mass | 142.110 g/mol |
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Monoisotopic Mass | 142.027 g/mol |
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CAS Registry Number | 68140-21-6 |
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IUPAC Name | 2-(5-oxo-2,5-dihydrofuran-2-yl)acetic acid |
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Traditional Name | muconolactone |
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SMILES | OC(=O)CC1OC(=O)C=C1 |
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InChI Identifier | InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8) |
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InChI Key | HPEKPJGPWNSAAV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dihydrofurans |
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Sub Class | Furanones |
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Direct Parent | Butenolides |
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Alternative Parents | |
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Substituents | - Dicarboxylic acid or derivatives
- 2-furanone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002f-1900000000-81bf1aa1d8a7b65739f8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004m-8900000000-5eb3373dd1f970fd2f6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udj-9000000000-6ed2fdb598a881c79b6c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-6900000000-bd7ddfe3e3c0edcc2d61 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9300000000-9a11f0106587bdb8fbc2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6w-9000000000-ebca8fcbe0b2025fd96a | 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 | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | 18080 |
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PubChem Compound ID | 542 |
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Kegg Compound ID | C04105 |
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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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