| 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 | 2015-07-21 06:43:15 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 | Flavouring ingredient |
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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 3-acetylpropionate | HMDB | | Ethyl 4-ketovalerate | HMDB | | Ethyl 4-oxopentanoate | HMDB | | Ethyl 4-oxovalerate | HMDB | | Ethyl acetylpropanoate | 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 |
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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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| 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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| 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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