Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:22 UTC |
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Update date | 2019-11-26 03:17:30 UTC |
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Primary ID | FDB019452 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-(2-Furanyl)-1-butanone |
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Description | 1-(2-Furanyl)-1-butanone belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 1-(2-Furanyl)-1-butanone is a balsamic tasting compound. 1-(2-Furanyl)-1-butanone has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), cocoa and cocoa products, cocoa beans (Theobroma cacao), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1-(2-furanyl)-1-butanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Furanyl)-1-butanone. |
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CAS Number | 4208-57-5 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H10O2 |
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IUPAC name | 1-(furan-2-yl)butan-1-one |
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InChI Identifier | InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3 |
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InChI Key | GONWJZJNVDRECJ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)C1=CC=CO1 |
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Average Molecular Weight | 138.1638 |
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Monoisotopic Molecular Weight | 138.068079564 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- 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 | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | 1-(2-Furanyl)-1-butanone, non-derivatized, GC-MS Spectrum | splash10-01ot-9400000000-f026e1f8c0834d5fe470 | Spectrum | GC-MS | 1-(2-Furanyl)-1-butanone, non-derivatized, GC-MS Spectrum | splash10-01ot-9400000000-f026e1f8c0834d5fe470 | Spectrum | Predicted GC-MS | 1-(2-Furanyl)-1-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9100000000-aa0ad58bc4fbe07e4a72 | Spectrum | Predicted GC-MS | 1-(2-Furanyl)-1-butanone, 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 | splash10-000i-1900000000-3978c51aa2f3629fcd23 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000f-9700000000-933f69010bed4c49e43c | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-bfdb4f520ce9590a2fb2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-f2c9cbad5c744e3eb50d | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-5900000000-ea4a89a46241bc4b387a | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-9200000000-b436e892415de12b22cb | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-3900000000-b8dcbf1bf067a2929d97 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-9000000000-aa243d6c34d38fddecbe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-9000000000-7890541af323b8a4fe4f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-9100000000-f0cf7dc5f6b91405fdbe | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udm-9000000000-09296d1bcf0cd9728101 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9000000000-112aba932799e6833f26 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 198960 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 228588 |
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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 | HMDB39802 |
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CRC / DFC (Dictionary of Food Compounds) ID | LZC16-A:LZC16-A |
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EAFUS ID | 439 |
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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 | rw1583221 |
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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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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 | |
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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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