Record Information |
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Version | 1.0 |
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Creation Date | 2014-09-11 05:20:00 UTC |
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Update Date | 2016-11-09 01:09:13 UTC |
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Accession Number | CHEM003823 |
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Identification |
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Common Name | 2,6-Dimethylphenol |
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Class | Small Molecule |
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Description | 2,6-Dimethylphenol is found in alcoholic beverages. 2,6-Dimethylphenol is present in whisky and coffee. 2,6-Dimethylphenol is a flavouring ingredient
2,6-Dimethylphenol belongs to the family of 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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Contaminant Sources | - Clean Air Act Chemicals
- EAFUS Chemicals
- FooDB Chemicals
- HPV EPA Chemicals
- STOFF IDENT Compounds
- Sludge Chemicals
- T3DB toxins
- ToxCast & Tox21 Chemicals
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Contaminant Type | - Flavouring Agent
- Food Toxin
- Household Toxin
- Metabolite
- Natural Compound
- Organic Compound
- Plant Toxin
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Chemical Structure | |
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Synonyms | Value | Source |
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26-Dimethyl phenol | HMDB | 26-Dimethyl-phenol | HMDB | 26-Dimethylphenol | HMDB | 1,3,2-Xylenol | HMDB | 1,3-Dimethyl-2-hydroxybenzene | HMDB | 1-Hydroxy-2, 6-dimethylbenzene | HMDB | 1-Hydroxy-2,6-dimethylbenzene | HMDB | 2,6-Dimethyl-phenol | HMDB | 2,6-Xylenol, 8ci | HMDB | 2-Hydroxy-1,3-dimethylbenzene | HMDB | 2-Hydroxy-m-xylene | HMDB | FEMA 3249 | HMDB | m-2-Xylenol | HMDB | 2,6-Xylenol | MeSH |
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Chemical Formula | C8H10O |
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Average Molecular Mass | 122.164 g/mol |
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Monoisotopic Mass | 122.073 g/mol |
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CAS Registry Number | 576-26-1 |
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IUPAC Name | 2,6-dimethylphenol |
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Traditional Name | 2,6-dimethylphenol |
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SMILES | CC1=CC=CC(C)=C1O |
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InChI Identifier | InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 |
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InChI Key | NXXYKOUNUYWIHA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | - M-xylene
- Xylene
- O-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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | - Cytoplasm
- Extracellular
- Membrane
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | White powder. |
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Experimental Properties | Property | Value |
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Melting Point | 49 °C | Boiling Point | 214°C (417.2°F) | Solubility | 6.05 mg/mL at 25 °C |
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Predicted Properties | |
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Spectra |
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Spectra | |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0032150 |
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FooDB ID | FDB008878 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | 2MY |
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Wikipedia Link | Not Available |
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Chemspider ID | 13839174 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 11335 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Link |
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General References | |
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