Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:21 UTC |
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Update date | 2019-11-26 03:04:16 UTC |
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Primary ID | FDB010904 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl 2-furanpropionate |
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Description | Ethyl 2-furanpropionate, also known as ethyl 3(2-furyl)propanoATE or ethyl furfhydracrylate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl 2-furanpropionate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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CAS Number | 10031-90-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl 2-furanpropionic acid | Generator | 2-Furanpropanoic acid, ethyl ester | HMDB | 2-Furanpropionic acid, ethyl ester | HMDB | 2-Furanpropionic acid, ethyl ester (8ci) | HMDB | Ethyl 2-furanpropanoate | HMDB | ETHYL 3(2-furyl)propanoATE | HMDB | Ethyl 3-(2-furyl)propanoate | HMDB | Ethyl 3-(2-furyl)propionate | HMDB | Ethyl 3-(alpha-furyl)propionate | HMDB | Ethyl alpha-furyl)propionate | HMDB | Ethyl beta-furylpropionate | HMDB | Ethyl furan-2-propionate | HMDB | Ethyl furfhydracrylate | HMDB | Ethyl furfurylacetate | HMDB | Ethyl furfurylhydracrylate | HMDB | FEMA 2435 | HMDB | Ethyl 3-(furan-2-yl)propanoic acid | Generator | Ethyl 2-furanpropionate | biospider |
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Predicted Properties | |
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Chemical Formula | C9H12O3 |
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IUPAC name | ethyl 3-(furan-2-yl)propanoate |
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InChI Identifier | InChI=1S/C9H12O3/c1-2-11-9(10)6-5-8-4-3-7-12-8/h3-4,7H,2,5-6H2,1H3 |
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InChI Key | OWIWZQQFSTZZIG-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)CCC1=CC=CO1 |
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Average Molecular Weight | 168.1898 |
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Monoisotopic Molecular Weight | 168.07864425 |
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Classification |
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Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 64.27%; H 7.19%; O 28.54% | DFC |
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Melting Point | Mp 24.5° | DFC |
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Boiling Point | Bp4 94-98° | 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 | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-002b-9100000000-6760f5286591e7ce5525 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1900000000-55bacf7d7927c434b1a1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dj-7900000000-9c818b208700258d4ec8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05ot-9000000000-183c5554ccdd6c198665 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-1900000000-750b6842e20adb3d5422 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xs-5900000000-aafd5d00766665ad0753 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052n-9200000000-e54c46ff4077fa03632f | JSpectraViewer |
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External Links |
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ChemSpider ID | 55373 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61450 |
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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 | HMDB32921 |
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CRC / DFC (Dictionary of Food Compounds) ID | FTS34-C:FTS35-D |
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EAFUS ID | 1204 |
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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 | rw1025231 |
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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.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- 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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