Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:41 UTC |
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Update date | 2019-11-26 03:18:04 UTC |
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Primary ID | FDB019923 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Butyl hexanoate |
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Description | Butyl hexanoate, also known as butyl caproate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Butyl hexanoate. |
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CAS Number | 626-82-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H20O2 |
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IUPAC name | butyl hexanoate |
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InChI Identifier | InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
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InChI Key | RPRPDTXKGSIXMD-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(=O)OCCCC |
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Average Molecular Weight | 172.2646 |
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Monoisotopic Molecular Weight | 172.146329884 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 | Butyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-0aov-9100000000-0be1efe36e16fde2adf0 | Spectrum | GC-MS | Butyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-0ar4-9100000000-a9080f56e2b36fd03d56 | Spectrum | GC-MS | Butyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-0aov-9100000000-0be1efe36e16fde2adf0 | Spectrum | GC-MS | Butyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-0ar4-9100000000-a9080f56e2b36fd03d56 | Spectrum | Predicted GC-MS | Butyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0596-9200000000-247af8337730a23a25c2 | Spectrum | Predicted GC-MS | Butyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Butyl hexanoate, 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 | splash10-00di-4900000000-db8e261bf0cc0debc9ac | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0aba-9200000000-0279018609188a901a32 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-478edcf0ecbdebb547f3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dj-6900000000-9ad92007b72f35a33c40 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ba-9800000000-3fbeba39b665c0d6e4d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05te-9100000000-7fee8fa947d87285d96e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0601-9300000000-a9f4d4cb3b18fa706db9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-f1527405dc604748e9c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-9e56ecca5f481c76ee65 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-54c4c202f6f34e81d458 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002b-9200000000-c57e01585836cc3119f5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-cb09943ac119468127d0 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 11791 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 12294 |
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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 | HMDB40211 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJQ79-J:MGD80-C |
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EAFUS ID | 412 |
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Dr. Duke ID | BUTYL-HEXANOATE |
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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 | 626-82-4 |
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GoodScent ID | rw1007591 |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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