Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:48 UTC |
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Update date | 2019-11-26 02:55:48 UTC |
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Primary ID | FDB001028 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl salicylate |
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Description | Ethyl salicylate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Ethyl salicylate is a sweet, balsam, and floral tasting compound. Ethyl salicylate has been detected, but not quantified in, several different foods, such as garden tomatoes (Solanum lycopersicum), blackberries (Rubus), fruits, alcoholic beverages, and black elderberries (Sambucus nigra). This could make ethyl salicylate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl salicylate. |
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CAS Number | 118-61-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl salicylic acid | Generator | 2-Hydroxybenzoic acid ethyl ester | HMDB | 2-Hydroxyethylbenzoic acid | HMDB | Benzoic acid, 2-hydroxy-, ethyl ester | HMDB | Benzoic acid, hydroxy-, ethyl ester | HMDB | Ethyl 2-hydroxybenzoate | HMDB | Ethyl hydroxybenzoate | HMDB | Ethyl O-hydroxybenzoate | HMDB | Ethyl salicyclate | HMDB | FEMA 2458 | HMDB | Mesotol | HMDB | Methyl 2-hydroxybenzoate | HMDB | Methyl salicylate | HMDB | O-(Ethoxycarbonyl)phenol | HMDB | Sal ether | HMDB | Sal ethyl | HMDB | Salicyclic acid, ethyl ester | HMDB | Salicylic acid, ethyl ester | HMDB | Salicylic ether | HMDB | Salicylic ethyl ester | HMDB | Salotan | HMDB | Salstan | HMDB | Ethyl 2-hydroxybenzoic acid | Generator, HMDB | Ethyl salicylate | MeSH | 2-Carboethoxyphenol | HMDB | 2-Ethoxycarbonylphenol | HMDB | Ethyl o-hydroxybenzoate | HMDB | o-(Ethoxycarbonyl)phenol | HMDB | o-Hydroxybenzoic acid ethyl ester | HMDB | O-(ethoxycarbonyl)phenol | biospider |
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Predicted Properties | |
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Chemical Formula | C9H10O3 |
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IUPAC name | ethyl 2-hydroxybenzoate |
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InChI Identifier | InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 |
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InChI Key | GYCKQBWUSACYIF-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C1=C(O)C=CC=C1 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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Classification |
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Description | Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | o-Hydroxybenzoic acid esters |
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Alternative Parents | |
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Substituents | - O-hydroxybenzoic acid ester
- Salicylic acid or derivatives
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- 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 | 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 65.05%; H 6.07%; O 28.88% | DFC |
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Melting Point | Mp 1.3° | DFC |
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Boiling Point | Bp 231-235° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 2.95 | KORENMAN,YI & DANILOV,VN (1990) |
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Experimental pKa | pKa1 9.92 (25°, 0.1M KCl) | DFC |
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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) | splash10-00di-6900000000-fbc256a2ef3e0b3ff3bb | 2015-03-01 | View Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-f5eb6e8bd07e0d734060 | Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00xu-8900000000-86cbf27957a874eacf48 | Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-6900000000-8e32263351a87a3cac48 | Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-f5eb6e8bd07e0d734060 | Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00xu-8900000000-86cbf27957a874eacf48 | Spectrum | GC-MS | Ethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-6900000000-8e32263351a87a3cac48 | Spectrum | Predicted GC-MS | Ethyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-3900000000-76416e68288f87d1b2fb | Spectrum | Predicted GC-MS | Ethyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-3910000000-3ab2317224cf5004c30d | Spectrum | Predicted GC-MS | Ethyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Ethyl salicylate, 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 | splash10-014i-0900000000-c9c4fa6ec7edfa49b61d | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xr-1900000000-ab4e08dfd3db7c5f59f3 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-9300000000-2532177974c69b27ce91 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2900000000-040861e4eb1b3cfbb0ae | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014l-5900000000-b6232bbfa2f557c2f19e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-9c55ed111643f19b1e96 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1900000000-7f718c27c84b2f6b4fdb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9400000000-903c0dea5a38deb54126 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-a52f07348114f58d4ae0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1900000000-94ae43f33f856090e94c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-7900000000-b68bae8ef0f425dfe6f5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9300000000-9bb5545b3b4131fca7c8 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, 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 | 21105897 |
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ChEMBL ID | CHEMBL2251610 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8365 |
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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 | HMDB29817 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLP36-T:BQN47-W |
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EAFUS ID | 1308 |
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Dr. Duke ID | ETHYL-SALICYLATE |
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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 | 118-61-6 |
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GoodScent ID | rw1001561 |
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SuperScent ID | 8365 |
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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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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 | Descriptor | ID | Definition | Reference |
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analgesic | 35480 | An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. | DUKE | anti myalgic | | | DUKE | anti rheumatalgic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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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wintergreen |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mint |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| minty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- 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 | 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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