| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:49:21 UTC |
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| Update Date | 2016-11-09 01:14:30 UTC |
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| Accession Number | CHEM012073 |
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| Identification |
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| Common Name | Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Ethyl 4,4,4-trifluoro-3-oxobutanoic acid | Generator | | Ethyl 4,4,4-trifluoroacetoacetate | MeSH | | Ethyl 4,4,4-trifluoroacetoacetic acid | Generator | | Ethyl-4,4,4-trifluoroacetoacetate | MeSH |
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| Chemical Formula | C6H7F3O3 |
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| Average Molecular Mass | 184.114 g/mol |
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| Monoisotopic Mass | 184.035 g/mol |
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| CAS Registry Number | 372-31-6 |
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| IUPAC Name | ethyl 4,4,4-trifluoro-3-oxobutanoate |
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| Traditional Name | ethyl 4,4,4-trifluoro-3-oxobutanoate |
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| SMILES | CCOC(=O)CC(=O)C(F)(F)F |
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| InChI Identifier | InChI=1S/C6H7F3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3 |
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| InChI Key | OCJKUQIPRNZDTK-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
- 1,3-dicarbonyl compound
- Alpha-haloketone
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alkyl fluoride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alkyl halide
- Organohalogen compound
- Organofluoride
- 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 | splash10-00kr-0900000000-8ed4cc2dccad29f0e934 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3900000000-0cec39905c9dfacbaf4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9500000000-361f58a3c55dbcea2ce1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-1900000000-3ec3acf9f342a8f0c90a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01p9-3900000000-e7164c24ef638b69d018 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dv-6900000000-c33cf1d5778c6008a7c2 | 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 | 67793 |
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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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