Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:35 UTC |
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Update date | 2019-11-26 03:11:04 UTC |
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Primary ID | FDB014983 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-[(2-Furanylmethyl)thio]-2-pentanone |
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Description | 4-[(2-Furanylmethyl)thio]-2-pentanone 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. 4-[(2-Furanylmethyl)thio]-2-pentanone is a meaty tasting compound. 4-[(2-Furanylmethyl)thio]-2-pentanone has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-[(2-furanylmethyl)thio]-2-pentanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-[(2-Furanylmethyl)thio]-2-pentanone. |
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CAS Number | 180031-78-1 |
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Structure | |
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Synonyms | Synonym | Source |
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4-(furfurylthio)Pentan-2-one | HMDB | 4-furfurylthio-2-Pentanone | HMDB | FEMA 3840 | HMDB | 4-{[(furan-2-yl)methyl]sulphanyl}pentan-2-one | Generator | 4-(Furfurylthio)pentan-2-one | db_source | 4-furfurylthio-2-pentanone | biospider |
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Predicted Properties | |
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Chemical Formula | C10H14O2S |
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IUPAC name | 4-[(furan-2-ylmethyl)sulfanyl]pentan-2-one |
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InChI Identifier | InChI=1S/C10H14O2S/c1-8(11)6-9(2)13-7-10-4-3-5-12-10/h3-5,9H,6-7H2,1-2H3 |
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InChI Key | IUNKNKANRUMCNL-UHFFFAOYSA-N |
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Isomeric SMILES | CC(CC(C)=O)SCC1=CC=CO1 |
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Average Molecular Weight | 198.282 |
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Monoisotopic Molecular Weight | 198.071450382 |
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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
- Ketone
- Oxacycle
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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Predicted GC-MS | 4-[(2-Furanylmethyl)thio]-2-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001l-9300000000-a6fd329c8e125d5ef958 | Spectrum | Predicted GC-MS | 4-[(2-Furanylmethyl)thio]-2-pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-[(2-Furanylmethyl)thio]-2-pentanone, 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 | splash10-00l2-2900000000-0078342403e118aeba19 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-3900000000-9012831454ec1bfc9c6c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-9300000000-2837ffce6feaba3cbeba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-1a14be2cbbd596ab8e3c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03ea-5900000000-090616584057643fc5a5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01q9-9200000000-b9415326adc37dd9e676 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01ot-1900000000-fc4aa855b4001aaf27b3 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-99ea38bd68d30a23b273 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02t9-9300000000-7bb36f2d54aaec4840c2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ko-9100000000-bbc3d65365ff4d67b4e9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01qc-9300000000-39302159028ef0e22a13 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001l-9100000000-24c12e00d36413e2544a | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 2291568 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 3025939 |
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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 | HMDB36134 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXR85-H:JXR85-H |
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EAFUS ID | 1407 |
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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 | rw1586611 |
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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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meaty |
- 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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