Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:59 UTC |
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Update date | 2015-07-21 06:45:06 UTC |
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Primary ID | FDB020372 |
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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-dimethylthiophene |
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Description | 3-Acetyl-2,5-dimethylthiophene 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-dimethylthiophene is a burnt, meaty, and roasted tasting compound. Based on a literature review very few articles have been published on 3-Acetyl-2,5-dimethylthiophene. |
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CAS Number | 2530-10-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H10OS |
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IUPAC name | 1-(2,5-dimethylthiophen-3-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3 |
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InChI Key | PUSJAEJRDNPYKM-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=C(C)SC(C)=C1 |
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Average Molecular Weight | 154.229 |
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Monoisotopic Molecular Weight | 154.045235632 |
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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
- 2,3,5-trisubstituted thiophene
- Heteroaromatic compound
- Thiophene
- 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: 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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Predicted GC-MS | 3-Acetyl-2,5-dimethylthiophene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-4900000000-740b275a1ad36ec73330 | Spectrum | Predicted GC-MS | 3-Acetyl-2,5-dimethylthiophene, 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-0900000000-861b03a44a337ee8d040 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4900000000-e56232582bae2afbf3c8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fg2-9500000000-3cdcf1e22c937d61b282 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-7c4124250acef2de32ad | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0w29-3900000000-b25a5ecaf2b7b20275c9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ce9-9200000000-5d71626311f8c21a19c5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4u-3900000000-8d81288ece3600ad3c49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000f-9800000000-94c1b2b014ca39ba0798 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-58ac81709b994d83841f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0w29-0900000000-57dd2d7093c4429d99cb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2900000000-d7c841157aa7a0bf4b97 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fr-5900000000-bc11b47dbe690021a7f5 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 453745 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 520191 |
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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 | HMDB40589 |
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CRC / DFC (Dictionary of Food Compounds) ID | MRG23-B:MRG23-B |
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EAFUS ID | 37 |
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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 | rw1036701 |
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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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