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 | 2019-11-26 02:55:33 UTC |
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Primary ID | FDB000865 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,6-Dimethoxy-4-methylphenol |
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Description | 2,6-Dimethoxy-4-methylphenol, also known as 2,6-dimethoxy-p-cresol or 4-methyl-2,6-dimethoxyphenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxy-4-methylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxy-4-methylphenol is a caramel, eugenol, and medicinal tasting compound. 2,6-Dimethoxy-4-methylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-methylphenol a potential biomarker for the consumption of these foods. |
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CAS Number | 6638-05-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2,6-Dimethoxy-4-methyl-phenol | HMDB | 2,6-Dimethoxy-4-methylphenol, 9ci | HMDB | 2,6-Dimethoxy-p-cresol | HMDB | 4-Methyl-2,6-dimethoxyphenol | HMDB | 4-Methyl-2,6-dimethoxyphenol (4-methylsyringol) | HMDB | 4-Methylsyringol | HMDB | FEMA 3704 | HMDB | Phenol, 4-methyl-2,6-dimethoxy | HMDB | Syringol, 4-methyl | HMDB | 2,6-Dimethoxy-4-methylphenol, 9CI | db_source | 4-methyl-2,6-dimethoxyphenol | biospider | Phenol, 2,6-dimethoxy-4-methyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H12O3 |
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IUPAC name | 2,6-dimethoxy-4-methylphenol |
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InChI Identifier | InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 |
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InChI Key | ZFBNNSOJNZBLLS-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(C)=CC(OC)=C1O |
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Average Molecular Weight | 168.1898 |
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Monoisotopic Molecular Weight | 168.07864425 |
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Classification |
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Description | belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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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 | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenoxy compound
- P-cresol
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Toluene
- Monocyclic benzene moiety
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 64.27%; H 7.19%; O 28.54% | DFC |
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Melting Point | Mp 36° | DFC |
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Boiling Point | Bp12 145° | DFC |
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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 | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0900000000-615983e715e733ef9a09 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00vi-8690000000-62e44c19e923dcdcc887 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-48d7cabf4d2223396f9f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-b8c6df2224b707a42d73 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v5j-7900000000-79ec71a33f4c8674e872 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-34952f92c621652e974a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-fd0beb8f093205bceb9f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kms-8900000000-5bd38eb0c635a05efa03 | JSpectraViewer |
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External Links |
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ChemSpider ID | 210530 |
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ChEMBL ID | CHEMBL205268 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 240925 |
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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 | HMDB29680 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLP77-G:BKL54-W |
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EAFUS ID | 2311 |
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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 | rw1037511 |
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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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phenolic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| smoke |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| medicinal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spice |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| eugenol |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| root |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| caramel |
- 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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