Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:06 UTC |
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Update date | 2019-11-26 03:19:05 UTC |
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Primary ID | FDB020539 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl salicylate |
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Description | Butyl 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. Butyl salicylate is a clover, ethyl benzoate, and harsh tasting compound. Butyl salicylate has been detected, but not quantified in, fruits. This could make butyl salicylate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butyl salicylate. |
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CAS Number | 2052-14-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Butyl salicylic acid | Generator | 2-Hydroxy-benzoic acid, butyl ester | HMDB | Benzoic acid, 2-hydroxy-, butyl ester | HMDB | Benzoic acid, hydroxy-, butyl ester | HMDB | Brunol | HMDB | Butyl (2-hydroxyphenyl)formate | HMDB | Butyl 2-hydroxybenzoate | HMDB | Butyl hydroxybenzoate | HMDB | Butyl O-hydroxybenzoate | HMDB | FEMA 3650 | HMDB | N-Butyl O-hydroxybenzoate | HMDB | N-Butyl salicylate | HMDB | Salicylic acid N-butyl ester | HMDB | Salicylic acid, butyl ester | HMDB | Butyl 2-hydroxybenzoic acid | Generator | Butyl salicylate | MeSH | Butyl o-hydroxybenzoate | biospider | N-butyl o-hydroxybenzoate | biospider | N-butyl salicylate | biospider | Salicylic acid n-butyl ester | biospider |
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Predicted Properties | |
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Chemical Formula | C11H14O3 |
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IUPAC name | butyl 2-hydroxybenzoate |
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InChI Identifier | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7,12H,2-3,8H2,1H3 |
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InChI Key | YFDUWSBGVPBWKF-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCOC(=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 | Route of exposure: 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 68.02%; H 7.26%; O 24.71% | DFC |
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Melting Point | Mp 6° | DFC |
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Boiling Point | Bp12 131° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 4.63 | KORENMAN,YI & DANILOV,VN (1990) |
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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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GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-6067ba05f2403e53bd30 | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-efe18a9589df0537f04f | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-8c363d7b843ec30dd80a | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-ecc73d6f1204d08019f2 | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-6067ba05f2403e53bd30 | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-3900000000-efe18a9589df0537f04f | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-8c363d7b843ec30dd80a | Spectrum | GC-MS | Butyl salicylate, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-ecc73d6f1204d08019f2 | Spectrum | Predicted GC-MS | Butyl salicylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4900000000-713f351b660137cec24a | Spectrum | Predicted GC-MS | Butyl salicylate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-4910000000-eedddc8abf5bc65b2136 | Spectrum | Predicted GC-MS | Butyl 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 | splash10-0002-3900000000-89dec723070b6953f5bf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9500000000-06c239abd3c9d21c1cf8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zml-9200000000-65fd7d950aa3eb4d1735 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2900000000-e55112850130e746463f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-7900000000-23cf4f0f58655781afc1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-8ec988134670bd348c76 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00b9-0900000000-f424237b02a6eaaed279 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-3900000000-702198017f16931141ed | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9100000000-88309e8532eb7453570e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9800000000-3a7ddae028240a6979e5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9200000000-153233321cd202ebac38 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-1af6aa42c36a40364126 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 15495 |
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ChEMBL ID | CHEMBL2260713 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 16330 |
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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 | HMDB40730 |
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CRC / DFC (Dictionary of Food Compounds) ID | BLP36-T:MTK25-L |
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EAFUS ID | 431 |
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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 | rw1013801 |
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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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harsh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| clover |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ethyl benzoate |
- 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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