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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:41:51 UTC |
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Update Date | 2019-07-23 06:08:20 UTC |
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HMDB ID | HMDB0031248 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl 2-methylpropanoate |
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Description | Ethyl 2-methylpropanoate, also known as ethyl 2,2-dimethylacetate or isobutyric acid ethyl ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). A fatty acid methyl ester obtained by the formal condensation of isobutyric acid with ethanol. Ethyl 2-methylpropanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl 2-methylpropanoate is a sweet, alcoholic, and ethereal tasting compound. Outside of the human body, Ethyl 2-methylpropanoate has been detected, but not quantified in, several different foods, such as apples, figs, pomes, fruits, and lowbush blueberries. This could make ethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. |
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Structure | |
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Synonyms | Value | Source |
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Ethyl 2,2-dimethylacetate | ChEBI | Isobutyric acid ethyl ester | ChEBI | Ethyl 2,2-dimethylacetic acid | Generator | Isobutyrate ethyl ester | Generator | Ethyl 2-methylpropanoic acid | Generator | Ethyl 2-methylpropanoate, 9ci | HMDB | Ethyl 2-methylpropionate | HMDB | Ethyl ester OF 2-methyl-propanoic acid | HMDB | Ethyl isobutanoate | HMDB | Ethyl isobutyrate | HMDB | Ethyl-2-methylproanoate | HMDB | Ethylisobutyrate | HMDB | Ethylmethylpropanoate | HMDB | FEMA 2428 | HMDB | Isobutyric acid, ethyl ester | HMDB | Propanoic acid, 2-methyl-, ethyl ester | HMDB | Propionic acid, 2-methyl-, ethyl ester | HMDB | Ethyl 2-methylpropanoate | MeSH |
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Chemical Formula | C6H12O2 |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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IUPAC Name | ethyl 2-methylpropanoate |
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Traditional Name | ethyl isobutyrate |
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CAS Registry Number | 97-62-1 |
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SMILES | CCOC(=O)C(C)C |
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InChI Identifier | InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 |
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InChI Key | WDAXFOBOLVPGLV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Carboxylic acid esters |
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Alternative Parents | |
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Substituents | - Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -88.2 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-f3988eecc5f86a2f81e5 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-cda38c45f8e8f3e49d4f | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-00dr-9100000000-16a5b597c42a23d7f22b | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-002f-9000000000-a2cde32043924be5f69d | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-f3988eecc5f86a2f81e5 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0006-9000000000-cda38c45f8e8f3e49d4f | Spectrum | GC-MS | GC-MS Spectrum - CI-B (Non-derivatized) | splash10-00dr-9100000000-16a5b597c42a23d7f22b | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-002f-9000000000-a2cde32043924be5f69d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-78006c6c9d7cc2f64b40 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-5900000000-b497e527a00dd10ccf60 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xu-9200000000-15b9cf1d24ca63e9478b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-487b56262921939df240 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3900000000-fa1705aa5e16f6891659 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9600000000-ccf9216bb7c78dde21d1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-9000000000-5f89823d58cd88cdbaf6 | Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Autism | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Pervasive Developmental Disorder Not Otherwise Specified | | details |
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Associated Disorders and Diseases |
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Disease References | Autism |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
| Pervasive developmental disorder not otherwise specified |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB003278 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7065 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 7342 |
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PDB ID | Not Available |
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ChEBI ID | 87303 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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