Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:37:50 UTC |
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Update Date | 2016-11-09 01:22:52 UTC |
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Accession Number | CHEM043137 |
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Identification |
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Common Name | Ethyl-2-(ethoxymethylene-4,4-difluoro (acetoacetate) |
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Class | Small Molecule |
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Description | |
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Contaminant Sources | |
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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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ETHYL 2-ethoxymethylene-4,4-difluoro(acetoacetic acid) | Generator | Ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoic acid | Generator |
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Chemical Formula | C9H12F2O4 |
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Average Molecular Mass | 222.188 g/mol |
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Monoisotopic Mass | 222.070 g/mol |
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CAS Registry Number | 176969-33-8 |
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IUPAC Name | ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate |
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Traditional Name | ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate |
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SMILES | CCOC=C(C(=O)OCC)C(=O)C(F)F |
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InChI Identifier | InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3 |
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InChI Key | KDVPGBVZKTVEIS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Beta-keto acids and derivatives |
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Direct Parent | Beta-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-keto acid
- Fatty acid ester
- Fatty acyl
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha-haloketone
- Acryloyl-group
- Vinylogous ester
- Alpha,beta-unsaturated ketone
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Enone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organofluoride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Alkyl halide
- Alkyl fluoride
- Organohalogen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | splash10-00di-0790000000-ca694c86d79029a26625 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-5920000000-98e3a88592f516a9f769 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr2-7900000000-79eea61b96f90fbbf018 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0890000000-5993fa44429d107d8a7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3910000000-1d30fee06e2ec1a8454a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6s-9300000000-a568c4a63dde9717dd68 | 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 | Not Available |
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PubChem Compound ID | 53395411 |
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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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