Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:39 UTC |
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Update date | 2019-11-26 03:17:59 UTC |
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Primary ID | FDB019886 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Ethyl-1,2-benzenediol |
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Description | 4-Ethyl-1,2-benzenediol belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 4-Ethyl-1,2-benzenediol is found, on average, in the highest concentration within a few different foods, such as arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), and coffees (Coffea) and in a lower concentration in cocoa powder and beer. 4-Ethyl-1,2-benzenediol has also been detected, but not quantified in, a few different foods, such as coffee and coffee products, eggplants (Solanum melongena), and green vegetables. This could make 4-ethyl-1,2-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Ethyl-1,2-benzenediol. |
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CAS Number | 1124-39-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H10O2 |
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IUPAC name | 4-ethylbenzene-1,2-diol |
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InChI Identifier | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 |
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InChI Key | HFLGBNBLMBSXEM-UHFFFAOYSA-N |
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Isomeric SMILES | CCC1=CC(O)=C(O)C=C1 |
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Average Molecular Weight | 138.1638 |
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Monoisotopic Molecular Weight | 138.068079564 |
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Classification |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | 4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0079-2900000000-2171b1eac2762a8afe24 | Spectrum | Predicted GC-MS | 4-Ethyl-1,2-benzenediol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01b9-5690000000-8473f1858712e3d48234 | Spectrum | Predicted GC-MS | 4-Ethyl-1,2-benzenediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-Ethyl-1,2-benzenediol, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-cfd55c699b663d7c8433 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-f1a5178e168369a01e4d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9100000000-5c1a962eddfbaeaba15d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-11ca02b796388914a647 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-0d3b6ab4226bac9a5cac | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0673-9700000000-5597623aae19131d3591 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-e2bbe2db2b145c67830a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003f-9500000000-0e538033bebb0479e88e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fvr-9000000000-78228f0270dd35d8c8a4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-08ef9d705ca98ce39abf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-2900000000-7dc219a6c51ca57e746b | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-230580e07dc3f472caac | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 63926 |
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ChEMBL ID | CHEMBL1276241 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 70761 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 705 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB40174 |
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CRC / DFC (Dictionary of Food Compounds) ID | MFH63-M:MFH63-M |
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EAFUS ID | Not Available |
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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 | Not Available |
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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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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 | 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 | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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