Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:32 UTC |
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Update date | 2020-02-24 19:10:06 UTC |
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Primary ID | FDB000358 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Ethylphenol |
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Description | 4-Ethylphenol belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 4-Ethylphenol exists in all living species, ranging from bacteria to plants to humans. 4-Ethylphenol is an alcohol, castoreum, and guaiacol tasting compound. 4-Ethylphenol is found, on average, in the highest concentration within red wine. 4-Ethylphenol has also been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), beer, corns (Zea mays), milk (cow), and red raspberries (Rubus idaeus). This could make 4-ethylphenol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 4-Ethylphenol. |
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CAS Number | 123-07-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Ethyl-4-hydroxybenzene | ChEBI | 1-Hydroxy-4-ethylbenzene | ChEBI | p-Ethylphenol | ChEBI | Para-ethylphenol | ChEBI | Paraethylphenol | ChEBI | 4-Hydroxyphenylethane | HMDB | 4-Ethylphenol, sodium salt | MeSH, HMDB | 4-hydroxyphenylethane | manual |
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Predicted Properties | |
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Chemical Formula | C8H10O |
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IUPAC name | 4-ethylphenol |
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InChI Identifier | InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 |
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InChI Key | HXDOZKJGKXYMEW-UHFFFAOYSA-N |
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Isomeric SMILES | CCC1=CC=C(O)C=C1 |
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Average Molecular Weight | 122.1644 |
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Monoisotopic Molecular Weight | 122.073164942 |
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Classification |
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Description | Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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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 | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 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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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 | Industrial application: |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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) | splash10-0a4i-4900000000-7c02c635b2eaaec85941 | 2014-09-20 | View Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-4900000000-45f09ef08787a27c168f | Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-4900000000-49d46baa756331ae6778 | Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-3900000000-8b361994c5f7ad64360e | Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-4900000000-45f09ef08787a27c168f | Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-4900000000-49d46baa756331ae6778 | Spectrum | GC-MS | 4-Ethylphenol, non-derivatized, GC-MS Spectrum | splash10-0a4i-3900000000-8b361994c5f7ad64360e | Spectrum | Predicted GC-MS | 4-Ethylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-7900000000-05a65f70c1492e66a757 | Spectrum | Predicted GC-MS | 4-Ethylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-7900000000-3dec7f128e63d8a41f56 | Spectrum | Predicted GC-MS | 4-Ethylphenol, 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 | splash10-00di-0900000000-fdbf6912a7ccf149feef | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-4b8b9fb03827c8f5a5a6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdl-9200000000-89814f9e00f72af2063d | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-97e83cc78ca8f67f1e46 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0900000000-6c86b9784be37918b173 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-9700000000-6d6b9f71e47253eb13d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-3900000000-ca25854e387486e0a9bb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016v-9000000000-dfe72983f410cb801cc4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9000000000-2db0d010ac93173dee86 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-99acd0a74fdc923b2838 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2900000000-7639744c151c0846bda6 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-6817cd5ae49f30b5ca1a | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, benzene, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, benzene, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 28982 |
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ChEMBL ID | CHEMBL108475 |
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KEGG Compound ID | C13637 |
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Pubchem Compound ID | 31242 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 49584 |
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Phenol-Explorer ID | 707 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29306 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 1295 |
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Dr. Duke ID | 4-ETHYLPHENOL|P-ETHYL-PHENOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029528 |
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HET ID | ETY |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 123-07-9 |
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GoodScent ID | rw1035341 |
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SuperScent ID | 31242 |
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Wikipedia ID | 4-Ethylphenol |
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Phenol-Explorer Metabolite ID | 707 |
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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 | Flavor | Citations |
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phenol |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| spice |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| alcohol |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| medicinal |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| phenolic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| castoreum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| smoke |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| guaiacol |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — 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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