Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:44 UTC |
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Update date | 2019-11-26 03:08:28 UTC |
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Primary ID | FDB013467 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,5-Dimethyl-2-vinylpyrazine |
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Description | 3,5-Dimethyl-2-vinylpyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 3,5-Dimethyl-2-vinylpyrazine is an earthy and musty tasting compound. 3,5-Dimethyl-2-vinylpyrazine 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 3,5-dimethyl-2-vinylpyrazine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-2-vinylpyrazine. |
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CAS Number | 157615-33-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Ethenyl-3,5-dimethylpyrazine, 9ci | HMDB | Bis(2-nitrophenyl)sulfilimine | HMDB | 2-Ethenyl-3,5-dimethylpyrazine, 9CI | db_source | bis(2-Nitrophenyl)sulfilimine | biospider |
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Predicted Properties | |
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Chemical Formula | C8H10N2 |
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IUPAC name | 2-ethenyl-3,5-dimethylpyrazine |
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InChI Identifier | InChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3 |
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InChI Key | ZUOLEJGELMNGPM-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CN=C(C=C)C(C)=N1 |
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Average Molecular Weight | 134.1784 |
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Monoisotopic Molecular Weight | 134.08439833 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrazines |
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Direct Parent | Pyrazines |
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Alternative Parents | |
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Substituents | - Pyrazine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen 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 | 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 | 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 | 3,5-Dimethyl-2-vinylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00lr-6900000000-32f277ee3814207367db | Spectrum | Predicted GC-MS | 3,5-Dimethyl-2-vinylpyrazine, 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-e4921cc32bf10e8b5145 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-eb1b99badba1d6b5baf3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9100000000-0b33c0302714ac4e0e74 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-865f3a49defceca8b822 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-474b92e4eded8611a1bf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-9700000000-022cd11d5de137a890fd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-01d3d9050ab710b33e95 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-9400000000-58d6ce13149d66273aab | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0296-9200000000-e69dc4e3911b2b30537b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-702022ba8dc6b16c2acb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9700000000-5d7c43e8c3d341cbc01b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-b3d4c09897ec841ca505 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4934645 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6429268 |
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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 | HMDB34891 |
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CRC / DFC (Dictionary of Food Compounds) ID | JCO88-E:JCO88-E |
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EAFUS ID | Not Available |
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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 | 157615-33-3 |
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GoodScent ID | rw1552571 |
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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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earth |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| musty |
- 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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