Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:14 UTC |
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Update date | 2019-11-26 03:07:04 UTC |
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Primary ID | FDB012559 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Furfuryl acetate |
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Description | Furfuryl acetate, also known as fema 2490 or furfuryl-ethanoate, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Furfuryl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Furfuryl acetate is a sweet, banana, and fruity tasting compound. Furfuryl acetate has been detected, but not quantified in, several different foods, such as nuts, cocoa and cocoa products, alcoholic beverages, cereals and cereal products, and coffee and coffee products. This could make furfuryl acetate a potential biomarker for the consumption of these foods. |
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CAS Number | 623-17-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Furfuryl acetic acid | Generator | 2-Acetoxymethylfuran | HMDB | 2-Furanmethanol acetate | HMDB | 2-Furanmethanol, 2-acetate | HMDB | 2-Furanmethanol, acetate | HMDB | 2-Furanmethyl acetate | HMDB | 2-Furfuryl acetate | HMDB | 2-Furfuryl-acetate | HMDB | 2-Furylcarbinyl acetate | HMDB | 2-Furylmethyl acetate | HMDB | Acetic acid furfuryl ester | HMDB | Acetic acid furfurylester | HMDB | FEMA 2490 | HMDB | Furfuryl alcohol, acetate | HMDB | Furfuryl-ethanoate | HMDB | (Furan-2-yl)methyl acetic acid | Generator | Furfuryl acetate | biospider |
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Predicted Properties | |
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Chemical Formula | C7H8O3 |
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IUPAC name | furan-2-ylmethyl acetate |
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InChI Identifier | InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
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InChI Key | CKOYRRWBOKMNRG-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OCC1=CC=CO1 |
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Average Molecular Weight | 140.1366 |
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Monoisotopic Molecular Weight | 140.047344122 |
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Classification |
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Description | belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Heteroaromatic compounds |
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Sub Class | Not Available |
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Direct Parent | Heteroaromatic compounds |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Furan
- Carboxylic acid ester
- Oxacycle
- 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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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 60.00%; H 5.75%; O 34.25% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp23 85° | 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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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8d-9000000000-c56641f4bee3a25718dd | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8c-9000000000-8acbf2c440658554923f | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ued-9000000000-5d41a76d32548e789aa7 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8d-9100000000-92f20da69e1b9395abe5 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8d-9000000000-c56641f4bee3a25718dd | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8c-9000000000-8acbf2c440658554923f | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ued-9000000000-5d41a76d32548e789aa7 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0f8d-9100000000-92f20da69e1b9395abe5 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-3f1f1ddbf47d4a264723 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1900000000-9fb23f18b69b9cc459b5 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-5900000000-25bb4617c60628b95d33 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-097ccc8a5633fede4906 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-4900000000-4a2e6a2685ad984246ed | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-7900000000-ecfd7b6a3c67e88e919d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-fb83af71d86a1bd67833 | JSpectraViewer |
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External Links |
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ChemSpider ID | 21105906 |
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ChEMBL ID | CHEMBL1522321 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12170 |
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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 | HMDB34246 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX61-X:HHX62-Y |
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EAFUS ID | 1416 |
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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 | rw1017931 |
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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.
| banana |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| horseradish |
- 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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