| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:29:07 UTC |
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| Update date | 2017-01-19 02:36:16 UTC |
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| FoodComEx ID | PC000188 |
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| FoodDB Record | FDB001512 |
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| Chemical Information |
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| Name | 1,2-Benzenediol |
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| Description | Constituent of variety foodstuffs especies coffee, cocoa, bread crust, roasted malt and beer; Isolated from various plant sources and by hydrolysis of tannins (CCD). 1,2-Benzenediol is found in many foods, some of which are chervil, black raspberry, swede, and wasabi. |
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| CAS Number | 120-80-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1,2-Dihydroxybenzene | db_source | | 2-Hydroxyphenol | biospider | | a-Hydroxyphenol | Generator | | alpha-Hydroxyphenol | ChEBI | | Brenzcatechin | ChEBI | | Catechin (obsol.)? | db_source | | Catechol | ChEBI | | Catechol? | db_source | | Durafur developer C | HMDB | | Fouramine PCH | HMDB | | Fourrine 68 | HMDB | | o-Benzenediol | manual | | o-Dihydroxybenzene | manual | | o-Dioxybenzene | manual | | o-Hydroquinone | manual | | o-Hydroxyphenol | manual | | o-Phenylenediol | manual | | Oxyphenate | HMDB | | Oxyphenic acid | manual | | Pelagol grey C | HMDB | | Phthalhydroquinone | manual | | Phthalic alcohol | manual | | Pyrocatechin | manual | | Pyrocatechine | HMDB | | Pyrocatechol | manual | | Pyrocatechol, 8CI | db_source | | α-hydroxyphenol | Generator |
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| Chemical Formula | C6H6O2 |
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| IUPAC name | benzene-1,2-diol |
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| InChI Identifier | InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H |
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| InChI Key | YCIMNLLNPGFGHC-UHFFFAOYSA-N |
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| Isomeric SMILES | OC1=CC=CC=C1O |
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| Average Molecular Weight | 110.1106 |
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| Monoisotopic Molecular Weight | 110.036779436 |
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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 | - Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-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 | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 0.88 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 461 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (2003) |
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| Melting Point | 105 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 | Production upon request, up to 200 mg |
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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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| Glentham | GK1801 |
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| MetaSci | HMDB0000957 |
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| Sigma-Aldrich | HMDB0000957 |
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| Toronto Research Chemicals | C215175 |
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