Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:49 UTC |
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Update date | 2018-05-29 01:06:36 UTC |
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Primary ID | FDB013624 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenethyl salicylate |
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Description | Phenethyl 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. Phenethyl salicylate is a balsamic, carnation, and floral tasting compound. Based on a literature review very few articles have been published on Phenethyl salicylate. |
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CAS Number | 87-22-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H14O3 |
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IUPAC name | 2-phenylethyl 2-hydroxybenzoate |
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InChI Identifier | InChI=1S/C15H14O3/c16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2 |
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InChI Key | YNMSDIQQNIRGDP-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=CC=CC=C1C(=O)OCCC1=CC=CC=C1 |
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Average Molecular Weight | 242.2699 |
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Monoisotopic Molecular Weight | 242.094294314 |
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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 | Biological location: Source: |
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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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GC-MS | Phenethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-0pb9-4900000000-eadf56160c35c6a08145 | Spectrum | GC-MS | Phenethyl salicylate, non-derivatized, GC-MS Spectrum | splash10-0pb9-4900000000-eadf56160c35c6a08145 | Spectrum | Predicted GC-MS | Phenethyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fk9-9800000000-0b5d8d67af066ea2e122 | Spectrum | Predicted GC-MS | Phenethyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-6910000000-4bdd52caaa0f0c98d9d3 | Spectrum | Predicted GC-MS | Phenethyl 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 | splash10-0006-2790000000-f4fbc51d2dc9882e14a3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1910000000-b31fe3de463774a722c3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zml-9400000000-e26ad11211886e5af1b8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2490000000-e7e3058b1ae4b2011c38 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-7920000000-f3e1039822d88268968a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-4871ec2254f772cb2efd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fu-0930000000-cd71f88f641fc1c95e64 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-20af31d78f8a25595189 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0adl-9600000000-d30f53767c5ecd38602a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2490000000-cb0971c7afa768eb369a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-c0d60c40b32c10b0113a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-7afe10b3b8c95d0d4434 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56124 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62332 |
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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 | HMDB35019 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDT74-H:JFP69-Z |
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EAFUS ID | 2974 |
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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 | rw1010131 |
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SuperScent ID | 62332 |
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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 | |
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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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