Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:41 UTC |
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Update date | 2015-07-20 21:33:32 UTC |
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Primary ID | FDB000718 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Acetyl-2,5-dimethylfuran |
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Description | 3-Acetyl-2,5-dimethylfuran, also known as 2,5-dimethyl-3-acetylfuran or fema 3391, 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. 3-Acetyl-2,5-dimethylfuran is a sweet, cocoa, and corn tasting compound. Based on a literature review a significant number of articles have been published on 3-Acetyl-2,5-dimethylfuran. |
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CAS Number | 10599-70-9 |
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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-(2,5-dimethylfuran-3-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C8H10O2/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 |
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InChI Key | KBSVBCHYXYXDAG-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=C(C)OC(C)=C1 |
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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 | Source: Biological location: |
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Role | Industrial application: |
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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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Predicted GC-MS | 3-Acetyl-2,5-dimethylfuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dv-9800000000-d79afaac0a8ab9c54798 | Spectrum | Predicted GC-MS | 3-Acetyl-2,5-dimethylfuran, 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-0900000000-d8278b868ab5c8686690 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01pa-7900000000-c5c186e43d210de6a3d6 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0umj-9200000000-e012f72c38f1b1de7efb | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-e7d1d24f91b620e2895e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-5900000000-29d0ef7acd53eba48278 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-9100000000-7c54872df50ba6b44afb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-035d3c23946fd1c8b49b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002n-9300000000-881c8af16ebb285146c4 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-17ea9c5b6217cee1134d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-3900000000-21587f9a2a941f2d4122 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0007-9100000000-09cef65230a031e53aa1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-77dc60b69ff8b2cc69fa | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55447 |
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ChEMBL ID | CHEMBL1894194 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61527 |
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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 | HMDB29563 |
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CRC / DFC (Dictionary of Food Compounds) ID | BFY33-T:BFY33-T |
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EAFUS ID | 33 |
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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 | rw1027711 |
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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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