Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:47 UTC |
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Update date | 2019-11-26 03:18:27 UTC |
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Primary ID | FDB020087 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,2-Dimethoxy-4-vinylbenzene |
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Description | 1,2-Dimethoxy-4-vinylbenzene belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 1,2-Dimethoxy-4-vinylbenzene is a cortex, floral, and fruity tasting compound. 1,2-Dimethoxy-4-vinylbenzene has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), breakfast cereal, cereals and cereal products, coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1,2-dimethoxy-4-vinylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2-Dimethoxy-4-vinylbenzene. |
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CAS Number | 6380-23-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H12O2 |
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IUPAC name | 4-ethenyl-1,2-dimethoxybenzene |
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InChI Identifier | InChI=1S/C10H12O2/c1-4-8-5-6-9(11-2)10(7-8)12-3/h4-7H,1H2,2-3H3 |
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InChI Key | NJXYTXADXSRFTJ-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(C=C)C=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - O-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Styrene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | |
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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 | 1,2-Dimethoxy-4-vinylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01wb-1900000000-4bc37ec2eb7ac2744965 | Spectrum | Predicted GC-MS | 1,2-Dimethoxy-4-vinylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1,2-Dimethoxy-4-vinylbenzene, 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 | splash10-014i-0900000000-93d35af5faabc7dc3def | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-18092cad25706b2ac306 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9800000000-acb2e64769b9d306c266 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-8421e5e55b61aac73d0d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-6a15f3c47f122ca48a02 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ar1-5900000000-67fcf28c17a7e8ac5682 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-6635bd52a0126eebc59c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-5df32c36e6e059c8a113 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01t9-9200000000-58bc01bbab1406fc0456 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-8db47caa9667c101bd0f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-0900000000-b7e95b8f485fd434fae9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-9400000000-1216e9e519beb828e7fc | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55329 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61400 |
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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 | HMDB40359 |
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CRC / DFC (Dictionary of Food Compounds) ID | BRG84-D:MKG12-A |
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EAFUS ID | 957 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00032636 |
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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 | rw1019761 |
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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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