Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:44 UTC |
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Update date | 2019-11-26 02:58:47 UTC |
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Primary ID | FDB003278 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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). Ethyl 2-methylpropanoate is a sweet, alcoholic, and ethereal tasting compound. Ethyl 2-methylpropanoate is found, on average, in the highest concentration within red wine. Ethyl 2-methylpropanoate has also been detected, but not quantified in, several different foods, such as pineapples (Ananas comosus), apples (Malus pumila), alcoholic beverages, evergreen blackberries (Rubus laciniatus), and fruits. This could make ethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-methylpropanoate. |
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CAS Number | 97-62-1 |
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Structure | |
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Synonyms | Synonym | 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 | Ethyl 2-methylpropanoate, 9CI | db_source | Ethyl ester of 2-methyl-propanoic acid | biospider |
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Predicted Properties | |
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Chemical Formula | C6H12O2 |
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IUPAC name | ethyl 2-methylpropanoate |
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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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Isomeric SMILES | CCOC(=O)C(C)C |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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Classification |
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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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 62.04%; H 10.41%; O 27.55% | DFC |
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Melting Point | -88.2 oC | |
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Boiling Point | Bp 110° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d204 0.87 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-f3988eecc5f86a2f81e5 | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-cda38c45f8e8f3e49d4f | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-00dr-9100000000-16a5b597c42a23d7f22b | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-002f-9000000000-a2cde32043924be5f69d | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-f3988eecc5f86a2f81e5 | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-cda38c45f8e8f3e49d4f | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-00dr-9100000000-16a5b597c42a23d7f22b | Spectrum | GC-MS | Ethyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum | splash10-002f-9000000000-a2cde32043924be5f69d | Spectrum | Predicted GC-MS | Ethyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-78006c6c9d7cc2f64b40 | Spectrum | Predicted GC-MS | Ethyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-5900000000-b497e527a00dd10ccf60 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xu-9200000000-15b9cf1d24ca63e9478b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-487b56262921939df240 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-3900000000-fa1705aa5e16f6891659 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9600000000-ccf9216bb7c78dde21d1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kr-9000000000-5f89823d58cd88cdbaf6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9100000000-9adcf5fbf8874986b60c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ku-9200000000-24df36816c44949c3b3b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-9000000000-0a440708e26c224768c1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-e18148c70c476d448538 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-dee9505deb846ba46f5b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-a56976d42756d59af747 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7065 |
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ChEMBL ID | CHEMBL295870 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7342 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31248 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVK55-C:CVK57-E |
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EAFUS ID | 1237 |
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Dr. Duke ID | ETHYL-2-METHYL-PROPIONATE|ETHYL-ISOBUTYRATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 97-62-1 |
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GoodScent ID | rw1000751 |
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SuperScent ID | 7342 |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | irritant | | | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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sweet |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rubber |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| strawberry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| alcoholic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fusel |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rummy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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