Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:46 UTC |
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Update date | 2015-07-20 23:16:47 UTC |
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Primary ID | FDB015319 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Isobutyl salicylate |
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Description | Isobutyl 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. Isobutyl salicylate is a bitter, clover, and floral tasting compound. Based on a literature review very few articles have been published on Isobutyl salicylate. |
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CAS Number | 87-19-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H14O3 |
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IUPAC name | 2-methylpropyl 2-hydroxybenzoate |
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InChI Identifier | InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8,12H,7H2,1-2H3 |
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InChI Key | PTXDBYSCVQQBNF-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)COC(=O)C1=CC=CC=C1O |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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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 | Industrial application: 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 | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-858c13ec812ab5cbdca8 | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-4795995c976db79c7332 | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-196c123516f5814e3d7c | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-246d919341a3efd623a4 | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-858c13ec812ab5cbdca8 | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-4795995c976db79c7332 | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-196c123516f5814e3d7c | Spectrum | GC-MS | Isobutyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-246d919341a3efd623a4 | Spectrum | Predicted GC-MS | Isobutyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-5900000000-325ac608db7587679d3b | Spectrum | Predicted GC-MS | Isobutyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-5910000000-0595f4482599d0c0c206 | Spectrum | Predicted GC-MS | Isobutyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Isobutyl 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 | splash10-052b-7900000000-2e7a934c8280a3b97f34 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9400000000-693e19bed9c82006dc69 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-e16dd7ace1b140076a13 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2900000000-dd00f6f50ff444816809 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-7900000000-1ba4eb2f2e42f199fcb7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-6f9650376beaa285d676 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-7900000000-c648ea7041744e3df6e0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9400000000-98ebc89e229892a4901b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-6d0dff9de7169030684f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-4cbe4bde65eb037dea2f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9700000000-bc19970efe0955645715 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9300000000-acfdc0bd683f6c2135cf | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 6611 |
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ChEMBL ID | CHEMBL2260712 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6873 |
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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 | HMDB36432 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLP36-T:JZN74-X |
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EAFUS ID | 1880 |
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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 | rw1006891 |
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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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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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