Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:50 UTC |
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Update date | 2019-11-26 03:00:45 UTC |
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Primary ID | FDB005755 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,4-Benzoquinone |
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Description | Quinone, also known as benzoquinone or 1,4-benzochinon, belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Quinone is an extremely weak basic (essentially neutral) compound (based on its pKa). Quinone exists in all living species, ranging from bacteria to humans. Quinone has been detected, but not quantified in, a few different foods, such as anises, barley, and olives. This could make quinone a potential biomarker for the consumption of these foods. Quinone is a potentially toxic compound. |
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CAS Number | 106-51-4 |
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Structure | |
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Synonyms | Synonym | Source |
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1,4-Benzochinon | ChEBI | 2,5-Cyclohexadiene-1,4-dione | ChEBI | Benzo-1,4-quinone | ChEBI | Benzoquinone | ChEBI | p-Benzoquinone | ChEBI | p-Chinon | ChEBI | p-Quinone | ChEBI | Para-benzoquinone | ChEBI | Chinone | Kegg | 1,4-Benzoquinone | Kegg | 1,4-Benzoquine | HMDB | 1,4-Cyclohexadiene dioxide | HMDB | 1,4-Cyclohexadienedione | HMDB | 1,4-Diossibenzene | HMDB | 1,4-Dioxy-benzol | HMDB | 1,4-Dioxybenzene | HMDB | 2,5-Cyclohexadiene-1-4-dione | HMDB | Benzo-chinon | HMDB | Chinon | HMDB | Cyclohexadiene-1,4-dione | HMDB | Cyclohexadienedione | HMDB | Eldoquin | HMDB | Para-quinone | HMDB | Quinone1,4-benzoquinone | HMDB | Semiquinone anion | HMDB | Semiquinone radicals | HMDB | Cyclohexa-2,5-diene-1,4-dione | biospider | p-benzoquinone | biospider | p-chinon | biospider | p-quinone | biospider | Quinone | manual |
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Predicted Properties | |
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Chemical Formula | C6H4O2 |
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IUPAC name | cyclohexa-2,5-diene-1,4-dione |
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InChI Identifier | InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H |
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InChI Key | AZQWKYJCGOJGHM-UHFFFAOYSA-N |
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Isomeric SMILES | O=C1C=CC(=O)C=C1 |
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Average Molecular Weight | 108.0948 |
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Monoisotopic Molecular Weight | 108.021129372 |
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Classification |
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Description | Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | P-benzoquinones |
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Alternative Parents | |
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Substituents | - P-benzoquinone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Environmental role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | 115.7 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 11.1 mg/mL at 18 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 0.20 | HANSCH,C ET AL. (1995) |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0zgi-9200000000-8777cde0dbcbb2157cdd | Spectrum | GC-MS | 1,4-Benzoquinone, non-derivatized, GC-MS Spectrum | splash10-0zgi-9500000000-c8bfbbc465fad7929f87 | Spectrum | GC-MS | 1,4-Benzoquinone, non-derivatized, GC-MS Spectrum | splash10-00xr-1900000000-9b99afb0e9c6350434a4 | Spectrum | GC-MS | 1,4-Benzoquinone, non-derivatized, GC-MS Spectrum | splash10-0zgi-9500000000-c8bfbbc465fad7929f87 | Spectrum | GC-MS | 1,4-Benzoquinone, non-derivatized, GC-MS Spectrum | splash10-00xr-1900000000-9b99afb0e9c6350434a4 | Spectrum | Predicted GC-MS | 1,4-Benzoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9500000000-6664b553a87d4fc15f94 | Spectrum | Predicted GC-MS | 1,4-Benzoquinone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-0a4i-7900000000-fca2433f986ba378f8c9 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00or-9000000000-6897ef153b4119e50ceb | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-014u-9000000000-9bddbff45c6d0d3e0cf1 | Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (JEOL JMS-D-3000) , Positive | splash10-0zgi-9500000000-c8bfbbc465fad7929f87 | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 7V, negative | splash10-014i-1900000000-6d13549d8c534563dc9b | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 9V, negative | splash10-014i-1900000000-af62dc0334e009fe3e5b | Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 14V, negative | splash10-014i-3900000000-1167cf77177c0761168e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-d886efcfed5b0135bcd5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1900000000-7f5c75e048ee2f454e33 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9100000000-db1ffa9cf092dd5e4551 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-648d78080240a1294e4c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-648d78080240a1294e4c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-5900000000-0f04c7bee6397237ee21 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-2c6cb60a5040c6239920 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4900000000-f1f9c8ded0fe97bb684d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-3c2c54b9382bddbdf0df | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-62ea0dd9303aae554ccd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-7966cc06756dd3b8c736 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-28217a7272677bec662a | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C00472 |
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Pubchem Compound ID | Not Available |
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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 | HMDB03364 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | 1,4-BENZOQUINONE|QUINONE |
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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 | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | 1,4-Benzoquinone |
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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 | Not Available |
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Files |
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MSDS | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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