Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:51 UTC |
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Update date | 2019-11-27 17:39:11 UTC |
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Primary ID | FDB020166 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl levulinate |
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Description | Ethyl levulinate belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Ethyl levulinate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl levulinate is a sweet, berry, and floral tasting compound. Ethyl levulinate has been detected, but not quantified in, evergreen blackberries. This could make ethyl levulinate a potential biomarker for the consumption of these foods. |
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CAS Number | 539-88-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl levulinic acid | Generator | Ethyl acetylpropanoate | MeSH | Ethyl 4-oxopentanoate | MeSH | Ethyl 4-ketovalerate | MeSH | Ethyl 3-acetylpropionate | HMDB | Ethyl 4-oxovalerate | HMDB | Ethyl ketovalerate | HMDB | Ethyl laevulinate | HMDB | Ethyl levulate | HMDB | FEMA 2442 | HMDB | Levulinic acid, ethyl ester | HMDB | Pentanoic acid, 4-oxo-, ethyl ester | HMDB | Ethyl 4-oxopentanoic acid | Generator | Ethyl levulinate | MeSH | 1,1-Dimethoxy-heptane | HMDB | Aldehyde C-7 dimethyl acetal | HMDB | Enanthal dimethyl acetal | HMDB | FEMA 2541 | HMDB | Heptaldehyde dimethyl acetal | HMDB | Heptanal dimethyl acetal | HMDB | Heptanal, dimethyl acetal | HMDB | N-Heptanal dimethyl acetal | HMDB | Oenanthal dimethyl acetal | HMDB | Hexyl benzoic acid | Generator | 1-Hexyl benzoate | HMDB | 2-Ethylhexyl-4-hydroxybenzoate | HMDB | Benzoic acid N-hexyl ester | HMDB | Benzoic acid, hexyl ester | HMDB | FEMA 3691 | HMDB | Hexylbenzoate | HMDB | Hexylester kyseliny benzoove | HMDB | N-Hexyl benzoate | HMDB | N-Hexylbenzoate | HMDB |
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Predicted Properties | |
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Chemical Formula | C7H12O3 |
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IUPAC name | ethyl 4-oxopentanoate |
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InChI Identifier | InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 |
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InChI Key | GMEONFUTDYJSNV-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)CCC(C)=O |
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Average Molecular Weight | 144.1684 |
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Monoisotopic Molecular Weight | 144.07864425 |
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Classification |
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Description | belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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 | Gamma-keto acids and derivatives |
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Direct Parent | Gamma-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma-keto acid
- Fatty acid ester
- Fatty acyl
- 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 | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Industrial application: Biological role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 58.32%; H 8.39%; O 33.29% | DFC |
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Melting Point | < 25 oC | |
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Boiling Point | Bp0.1 38° | 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 | d20 1.01 | DFC |
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Refractive Index | n20D 1.4220 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 13853514 |
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ChEMBL ID | CHEMBL3182933 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10883 |
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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 | HMDB40433 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVR73-P:MLM52-X |
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EAFUS ID | 1243 |
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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 | rw1024311 |
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SuperScent ID | Not Available |
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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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sweet |
- 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.
| floral |
- 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.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rhubarb |
- 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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