| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:04:44 UTC |
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| Update date | 2015-07-20 21:35:05 UTC |
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| Primary ID | FDB000850 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2,3,6-Trimethylphenol |
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| Description | 2,3,6-Trimethylphenol belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. Based on a literature review a significant number of articles have been published on 2,3,6-Trimethylphenol. |
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| CAS Number | 2416-94-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C9H12O |
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| IUPAC name | 2,3,6-trimethylphenol |
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| InChI Identifier | InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 |
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| InChI Key | QQOMQLYQAXGHSU-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C(C)C(O)=C(C)C=C1 |
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| Average Molecular Weight | 136.191 |
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| Monoisotopic Molecular Weight | 136.088815006 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Cresols |
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| Direct Parent | Ortho cresols |
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| Alternative Parents | |
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| Substituents | - O-cresol
- M-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- Monocyclic benzene moiety
- 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 | Biological location: Source: |
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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 | 2,3,6-Trimethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-2900000000-608110a1e2429b0bd67f | Spectrum | | Predicted GC-MS | 2,3,6-Trimethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059f-7910000000-0173078a18e3958ca26f | Spectrum | | Predicted GC-MS | 2,3,6-Trimethylphenol, 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-aa805a9ddb0b429286e9 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-4f03f8eef4e18eeaf8ce | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-9200000000-0aa01f0092b25a7dd379 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-5c54eadb7654ffc158ad | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-50cb65e73f6dd1d63f7b | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-6900000000-098f63953264841298f2 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1900000000-3366759246bd64fad631 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3900000000-d07d0644b4c0b758da7b | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fbc-9200000000-200a337d7f01bc42caec | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-3d153ee27562ca42735c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-236f10ec44a415f09175 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014r-3900000000-46d12b2943b2e702cc6f | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 16119 |
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| ChEMBL ID | CHEMBL3182738 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 17016 |
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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 | HMDB29667 |
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| CRC / DFC (Dictionary of Food Compounds) ID | BJW07-G:BJW07-G |
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| EAFUS ID | 3765 |
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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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