Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:46 UTC |
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Update date | 2015-07-20 21:54:19 UTC |
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Primary ID | FDB003363 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl 3-oxohexanoate |
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Description | Ethyl 3-oxohexanoate, also known as ethyl butyrylacetate, 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. Ethyl 3-oxohexanoate is a sweet, berry, and fruity tasting compound. Based on a literature review very few articles have been published on Ethyl 3-oxohexanoate. |
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CAS Number | 3249-68-1 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl butyrylacetate | ChEBI | Ethyl butyrylacetic acid | Generator | Ethyl 3-oxohexanoic acid | Generator | 3-keto-N-Hexanoic acid ethyl ester | HMDB | Ethyl alpha -butyrylacetate | HMDB | Ethyl alpha-butyrylacetate | HMDB | Ethyl beta-ketohexanoate | HMDB | Ethyl butyroacetate | HMDB | ETHYL-3-oxohexanoATE | HMDB | FEMA 3683 | HMDB | Hexanoic acid, 3-oxo-, ethyl ester | HMDB | 3-Keto-n-hexanoic acid ethyl ester | biospider | Ethyl α-butyrylacetate | biospider | Ethyl 3-oxohexanoate | biospider |
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Predicted Properties | |
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Chemical Formula | C8H14O3 |
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IUPAC name | ethyl 3-oxohexanoate |
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InChI Identifier | InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 |
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InChI Key | KQWWVLVLVYYYDT-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)CC(=O)OCC |
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Average Molecular Weight | 158.195 |
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Monoisotopic Molecular Weight | 158.094294314 |
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Classification |
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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 | - Fatty acid ester
- Beta-keto acid
- Fatty acyl
- 1,3-dicarbonyl compound
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 | Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 60.74%; H 8.92%; O 30.34% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp0.5 57-60° | 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 | Not Available | |
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Refractive Index | n20D 1.4362 | DFC |
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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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Predicted GC-MS | Ethyl 3-oxohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9100000000-e6766bdb7a951bd05d99 | Spectrum | Predicted GC-MS | Ethyl 3-oxohexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Ethyl 3-oxohexanoate, 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 | splash10-0a4i-2900000000-164751d38a890ab5f3f8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01vn-9400000000-40b48fa60f02b0e6c2f5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-2e3f07c039c725d96e5e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0bt9-4900000000-85a68c04e152bfe6051c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9300000000-ef4e1797c3297683c1b3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052g-9000000000-3dba4b28e998bd19bc37 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-006x-9100000000-0d196847bba32addbf0c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kf-9000000000-583a149a49c5c0538273 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-06a898c67e0abcbc54a6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0btj-9800000000-ad7dc1c0ee764b0dea3f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-b849d27ad5b506736da0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-a60379ee8c5705ef1e22 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 208322 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C02975 |
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Pubchem Compound ID | 238498 |
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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 | HMDB31307 |
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CRC / DFC (Dictionary of Food Compounds) ID | CWH44-Q:CWH46-S |
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EAFUS ID | 1292 |
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Dr. Duke ID | Not Available |
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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 | Not Available |
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GoodScent ID | rw1005531 |
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SuperScent ID | 238498 |
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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 | Not Available |
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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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mossy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweaty |
- 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.
| berry |
- 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 | |
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