Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:33 UTC |
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Update date | 2015-07-21 06:38:16 UTC |
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Primary ID | FDB019742 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl 3-[(2-furanylmethyl)thio]propanoate |
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Description | Ethyl 3-[(2-furanylmethyl)thio]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. Ethyl 3-[(2-furanylmethyl)thio]propanoate is an animal, coffee, and garlic tasting compound. Based on a literature review very few articles have been published on Ethyl 3-[(2-furanylmethyl)thio]propanoate. |
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CAS Number | 94278-27-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl 3-[(2-furanylmethyl)thio]propanoic acid | Generator | Ethyl 3-((2-furanylmethyl)thio)propanoate | HMDB | Ethyl 3-(furfurylthio)propionate | HMDB | Ethyl beta-furfuryl-alpha-thiopropionate | HMDB | FEMA 3674 | HMDB | Propanoic acid, 3-((2-furanylmethyl)thio)-, ethyl ester | HMDB | Propanoic acid, 3-[(2-furanylmethyl)thio]-, ethyl ester | HMDB | Ethyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoic acid | Generator | Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoate | Generator | Ethyl 3-{[(furan-2-yl)methyl]sulphanyl}propanoic acid | Generator |
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Predicted Properties | |
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Chemical Formula | C10H14O3S |
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IUPAC name | ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate |
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InChI Identifier | InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3 |
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InChI Key | ZKCVVCLCYIXCOD-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)CCSCC1=CC=CO1 |
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Average Molecular Weight | 214.281 |
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Monoisotopic Molecular Weight | 214.066365004 |
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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 | - Furan
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- 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 - 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 56.05%; H 6.58%; O 22.40%; S 14.96% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 244° | 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 | d234 1.13 | DFC |
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Refractive Index | n23D 1.5060 | DFC |
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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 | Ethyl 3-[(2-furanylmethyl)thio]propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-9400000000-ce11290e1a1a72834e38 | Spectrum | Predicted GC-MS | Ethyl 3-[(2-furanylmethyl)thio]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 | splash10-014i-1940000000-c4bb2ccce679117c635f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02t9-4900000000-8169640973f7b3e98688 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9300000000-039e149563dc2cef6c9c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2940000000-9712ba86d626fdd480ac | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-4900000000-de92227b40a07c45d3ea | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03e9-9300000000-cdd6e99a9aadc1661d33 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-02t9-5900000000-0821b7cb24bf5cd738de | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2900000000-ef1c174207b54ea7e0c9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0cdi-9100000000-d849e004d78e1b1df360 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gb9-4900000000-6ce271d26ca6fbc005ec | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9400000000-311d982e3ad62ce784f6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-64821c6bf4c76e76cb98 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 484157 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 556940 |
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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 | HMDB40055 |
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CRC / DFC (Dictionary of Food Compounds) ID | MCP88-Q:MCR03-X |
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EAFUS ID | 1206 |
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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 | rw1005511 |
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SuperScent ID | 556940 |
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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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animal |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| garlic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sulfur |
- 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.
| vegetable |
- 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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