| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-05-02 11:51:20 UTC |
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| Update date | 2018-05-04 14:26:24 UTC |
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| FoodComEx ID | PC001163 |
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| FoodDB Record | FDB000357 |
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| Chemical Information |
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| Name | 3-Methylcatechol |
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| Description | 3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . |
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| CAS Number | 488-17-5 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1, 2-Dihydroxy-3-methylbenzene | biospider | | 1,2-Benzenediol, 3-methyl- | biospider | | 1,2-Dihydroxy-3-methylbenzene | biospider | | 2, 3-Toluenediol | biospider | | 2,3-DHTOP | biospider | | 2,3-Dihydroxytoluene | biospider | | 2,3-Dihydroxytoluene polymer | biospider | | 2,3-Toluenediol | biospider | | 3-Methyl-1, 2-dihydroxybenzene | biospider | | 3-Methyl-1,2-benzenediol | db_source | | 3-Methyl-1,2-benzenediol (3-methylpyrocatechol) | biospider | | 3-Methyl-1,2-dihydroxybenzene | db_source | | 3-Methyl-Benzene-1,2-Diol | biospider | | 3-methylbenzene-1,2-diol | biospider | | 3-Methylpyrocatechin | db_source | | 3-Methylpyrocatechol | db_source | | Catechol, 3-methyl- | biospider | | Dihydroxytoluene | db_source | | MBD | biospider | | Pyrocatechol, 3-methyl- | biospider |
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| Chemical Formula | C7H8O2 |
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| IUPAC name | 3-methylbenzene-1,2-diol |
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| InChI Identifier | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
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| InChI Key | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=CC(O)=C1O |
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| Average Molecular Weight | 124.1372 |
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| Monoisotopic Molecular Weight | 124.0524295 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol 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 | Benzenediols |
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| Direct Parent | Catechols |
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| Alternative Parents | |
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| Substituents | - O-cresol
- M-cresol
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- 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 | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | 68 oC | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 2 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | RT |
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| Stability | Not Available |
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| Purity | unknown |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Augustin Scalbert | International Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372 | scalberta@iarc.fr |
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| Commercial Vendors |
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| AKSci | J91287 |
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| AKSci | X8309 |
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