| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:10 UTC |
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| Update date | 2017-01-19 02:36:16 UTC |
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| FoodComEx ID | PC000198 |
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| FoodDB Record | FDB008861 |
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| Chemical Information |
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| Name | 4-Methyl-1,2-benzenediol |
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| Description | 4-methylcatechol is a metabolite of homoprotocatechuic acid. It is both a substrate and a suicide inhibitor of Catechol 2,3-dioxygenase [EC 1.3.11.2]. (PMID 15006807) [HMDB]. 4-Methyl-1,2-benzenediol is found in many foods, some of which are coffee, beer, arabica coffee, and cocoa powder. |
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| CAS Number | 452-86-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Methyl-3,4-dihydroxybenzene | HMDB | | 1,2-Dihydroxy-4-methylbenzene | ChEBI | | 2-Hydroxy-4-methylphenol | ChEBI | | 3,4-Dihydroxytoluene | db_source | | 4-Methyl-1,2-dihydroxybenzene | ChEBI | | 4-Methyl-pyrocatechol | HMDB | | 4-Methylcatechol | db_source | | 4-Methylcatehol | HMDB | | 4-Methylpyrocatechol | ChEBI | | 4-Metylcatechol | HMDB | | 5-Methylcatechol | HMDB | | Homocatechol | db_source | | Homopyrocatechol | db_source | | P-Methylcatechol | ChEBI | | P-Methylpyrocatechol | ChEBI | | Toluene-3,4-diol | ChEBI |
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| Chemical Formula | C7H8O2 |
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| IUPAC name | 4-methylbenzene-1,2-diol |
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| InChI Identifier | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 |
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| InChI Key | ZBCATMYQYDCTIZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=C(O)C(O)=C1 |
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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 | - P-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 | Not Available | |
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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 | Production upon request, up to 2 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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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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| Commercial Vendors |
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| AKSci | D574 |
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| AKSci | HMDB0000873 |
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| MetaSci | HMDB0000873 |
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| Toronto Research Chemicals | M295080 |
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