| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:17:18 UTC |
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| Update date | 2019-11-26 03:21:05 UTC |
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| Primary ID | FDB022640 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | Dimethylaniline-N-oxide |
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| Description | Dimethylaniline-N-oxide, also known as dimethyl(phenyl)amine oxide, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Dimethylaniline-N-oxide has been detected, but not quantified in, several different foods, such as common salsifies (Tragopogon porrifolius), towel gourds (Luffa aegyptiaca), american butterfishes (Peprilus triacanthus), pepper (c. pubescens), and abiyuches (Crateva religiosa). This could make dimethylaniline-N-oxide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Dimethylaniline-N-oxide. |
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| CAS Number | 874-52-2 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H11NO |
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| IUPAC name | N-methyl-N-phenylmethanamine oxide |
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| InChI Identifier | InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 |
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| InChI Key | LKQUDAOAMBKKQW-UHFFFAOYSA-N |
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| Isomeric SMILES | C[N+](C)([O-])C1=CC=CC=C1 |
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| Average Molecular Weight | 137.179 |
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| Monoisotopic Molecular Weight | 137.084063979 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Trisubstituted n-oxide
- N-oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Source: |
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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 | Dimethylaniline-N-oxide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-5900000000-ad627937ddeb3f81e618 | Spectrum | | Predicted GC-MS | Dimethylaniline-N-oxide, 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-0900000000-688099d43d39e5938acd | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-95898a2b3618aa549d49 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-3900000000-0b11715b028bb937d764 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-4893135156cb78c2f286 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-e8b02aad866e705078de | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-5900000000-0ffa1c73989b60b4f4dc | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-815d21eccf65979ba616 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-623ecf63175419454d81 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udl-9200000000-de0833d20924d32bc688 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-fe28cc44ee8cb00ea1f8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-fe28cc44ee8cb00ea1f8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002r-7900000000-9609da148799aedaeb0b | 2021-09-23 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 925 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C01183 |
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| Pubchem Compound ID | 950 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17735 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB01466 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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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 | Not Available |
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| GoodScent ID | Not Available |
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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 | Not Available |
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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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