| Record Information |
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| Version | 1.0 |
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| Created at | 2012-09-11 17:32:49 UTC |
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| Updated at | 2024-09-03 04:22:10 UTC |
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| NP-MRD ID | NP0000696 |
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| DOI | https://doi.org/10.57994/2762 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Ethyl salicylate |
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| Description | Ethyl salicylate, also known as fema 2458 or mesotol, 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 evergreen blackberries, alcoholic beverages, black elderberries, garden tomato, and fruits. Ethyl salicylate is the ester formed by the condensation of salicylic acid and ethanol. It is a clear liquid that is sparingly soluble in water, but soluble in alcohol and ether. It has a pleasant odor resembling wintergreen and is used in perfumery and artificial flavors. |
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| Structure | |
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| Synonyms | | Value | 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 | HMDB | | 2-Carboethoxyphenol | HMDB | | 2-Ethoxycarbonylphenol | HMDB | | O-Hydroxybenzoic acid ethyl ester | HMDB | | Ethyl salicylate | MeSH |
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| Chemical Formula | C9H10O3 |
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| Average Mass | 166.1739 Da |
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| Monoisotopic Mass | 166.06299 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | 118-61-6 |
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| SMILES | Not Available |
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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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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated) | bgnzk@missouri.edu | Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2024-06-06 | View Spectrum |
| | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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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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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 1.3 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | 2.95 | Not Available |
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| Predicted Properties | Not Available |
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