Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:39 UTC |
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Update date | 2015-07-20 23:32:37 UTC |
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Primary ID | FDB016794 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | o-Tolyl salicylate |
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Description | o-Tolyl salicylate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). o-Tolyl salicylate is an eucalyptus and herbal tasting compound. Based on a literature review very few articles have been published on o-Tolyl salicylate. |
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CAS Number | 617-01-6 |
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Structure | |
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Synonyms | Synonym | Source |
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O-Tolyl salicylic acid | Generator | 2-Methylphenyl 2-hydroxybenzoate | HMDB | 2-Methylphenyl salicylate | HMDB | Benzoic acid, 2-hydroxy-, 2-methylphenyl ester | HMDB | FEMA 3734 | HMDB | O-Cresyl salicylate | HMDB | Salicylic acid, O-tolyl ester | HMDB | 2-Methylphenyl 2-hydroxybenzoic acid | Generator | Cresyl salicylate, o- | biospider | o-Tolyl salicylate | db_source | Salicylic acid, o-tolyl ester | biospider | Tolyl salicylate, o- | biospider |
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Predicted Properties | |
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Chemical Formula | C14H12O3 |
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IUPAC name | 2-methylphenyl 2-hydroxybenzoate |
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InChI Identifier | InChI=1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3 |
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InChI Key | KITKATPLNVHGFC-UHFFFAOYSA-N |
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Isomeric SMILES | CC1=CC=CC=C1OC(=O)C1=CC=CC=C1O |
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Average Molecular Weight | 228.2433 |
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Monoisotopic Molecular Weight | 228.07864425 |
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Classification |
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Description | Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- O-hydroxybenzoic acid ester
- Benzoate ester
- Salicylic acid or derivatives
- Phenol ester
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 | C 73.67%; H 5.30%; O 21.03% | DFC |
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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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Predicted GC-MS | o-Tolyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-8900000000-2b34d0d07961531040f0 | Spectrum | Predicted GC-MS | o-Tolyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fkc-5910000000-d6333609c153ff8511c2 | Spectrum | Predicted GC-MS | o-Tolyl 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 | splash10-004i-1390000000-7f15ec24e852cca5ccc3 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00fr-2940000000-02ff954c644855fb17db | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uk9-9300000000-3875344b99188d804ebd | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0190000000-24b173aa0c771d714a3e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1490000000-fb41e5a1130b1d6ea1ac | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9400000000-98199a2eec02f3ca3ad8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-ffc35205a9d923943788 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-1900000000-8b91e4d748ae05fecc71 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9600000000-49ded3a2b86a752c059e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0910000000-fb7fde91c193058006bd | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-2900000000-fd52df1be690ecda1934 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05tf-9300000000-55fbaa90be598a869ee8 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55106 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61159 |
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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 | HMDB37667 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLP36-T:KTG49-F |
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EAFUS ID | 3698 |
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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 | rw1037761 |
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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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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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herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| eucalyptus |
- 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 | |
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