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 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 a sweet, banana, and fruity tasting compound. Furfuryl acetate has been detected, but not quantified in, several different foods, such as alcoholic beverages, garden onions (Allium cepa), garden onion (var.), onion-family vegetables, and robusta coffees (Coffea canephora). This could make furfuryl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Furfuryl acetate. |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8d-9000000000-c56641f4bee3a25718dd | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8c-9000000000-8acbf2c440658554923f | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0ued-9000000000-5d41a76d32548e789aa7 | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8d-9100000000-92f20da69e1b9395abe5 | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8d-9000000000-c56641f4bee3a25718dd | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8c-9000000000-8acbf2c440658554923f | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0ued-9000000000-5d41a76d32548e789aa7 | Spectrum | GC-MS | Furfuryl acetate, non-derivatized, GC-MS Spectrum | splash10-0f8d-9100000000-92f20da69e1b9395abe5 | Spectrum | Predicted GC-MS | Furfuryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-3f1f1ddbf47d4a264723 | Spectrum | Predicted GC-MS | Furfuryl acetate, 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 | splash10-0006-1900000000-9fb23f18b69b9cc459b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-5900000000-25bb4617c60628b95d33 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-097ccc8a5633fede4906 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-4900000000-4a2e6a2685ad984246ed | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-7900000000-ecfd7b6a3c67e88e919d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-fb83af71d86a1bd67833 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00ks-9700000000-4164cb416eb2b4c5c3b3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-891425c7cebab7746776 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-d8494f05a7fc29a7d7d8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-391728ea01afd37cd5b5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-232f5b7b15de3f448d69 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f76-9000000000-32b0b66faaf610537da4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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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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