Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:41 UTC |
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Update date | 2015-07-20 23:33:28 UTC |
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Primary ID | FDB016858 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Furanylmethyl propanoate |
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Description | 2-Furanylmethyl propanoate 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. 2-Furanylmethyl propanoate is a sweet, banana, and coffee tasting compound. Based on a literature review a significant number of articles have been published on 2-Furanylmethyl propanoate. |
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CAS Number | 623-19-8 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Furanylmethyl propanoic acid | Generator | 2-Furanmethanol, 2-propanoate | HMDB | 2-Furanmethanol, propanoate | HMDB | 2-Furanmethyl propanoate | HMDB | 2-Furanmethyl propionate | HMDB | 2-Furfuryl propanoate | HMDB | 2-Furylmethyl propionate | HMDB | FEMA 3346 | HMDB | Furfuryl alcohol propanoate | HMDB | Furfuryl alcohol, propionate | HMDB | Furfuryl alcohol, propionate (8ci) | HMDB | Furfuryl propanoate | HMDB | Furfuryl propionate | HMDB | (Furan-2-yl)methyl propanoic acid | Generator | 2-Furanylmethyl propanoate | db_source | 2-furfuryl propanoate | biospider | Furfuryl alcohol, propionate (8CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C8H10O3 |
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IUPAC name | furan-2-ylmethyl propanoate |
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InChI Identifier | InChI=1S/C8H10O3/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3 |
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InChI Key | LGBXNZSSTFWRFS-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)OCC1=CC=CO1 |
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Average Molecular Weight | 154.1632 |
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Monoisotopic Molecular Weight | 154.062994186 |
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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 | Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 62.33%; H 6.54%; O 31.13% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 195-196° | 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 1.11 | DFC |
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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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Predicted GC-MS | 2-Furanylmethyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9000000000-65d409dc02e95b80d2c0 | Spectrum | Predicted GC-MS | 2-Furanylmethyl propanoate, 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 | splash10-0a4i-5900000000-7eef8d64fb68f41e03f2 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9300000000-b8fef861a6e3780fdc0d | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-727b0e5e56a4e4a79ae1 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-8900000000-ea3dbe5c84b5ace53fc4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9300000000-529a4d350d72191eeb9a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-b2cb2116802fc60488aa | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4j-9000000000-1b84aaa53594c858efa7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-72ec3f3bd9fac32e2ec8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-3eadbd5573afca1def7b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-9000000000-8c40d76ea33a4dfc5f74 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-ae0e73993009ad77ebc2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01bc-9000000000-4144af3e94538897ceeb | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55113 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61166 |
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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 | HMDB37728 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHX61-X:KTO59-W |
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EAFUS ID | 1430 |
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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 | rw1028471 |
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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.
| green |
- 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.
| oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- 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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