Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 01:44:55 UTC |
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Update Date | 2023-02-21 17:27:54 UTC |
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HMDB ID | HMDB0040211 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3 |
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Synonyms | Value | Source |
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Butyl caproate | ChEBI | Butyl caprylate | ChEBI | Butyl ester OF hexanoic acid | ChEBI | Hexanoic acid butyl ester | ChEBI | Hexanoic acid, butyl ester | ChEBI | N-Butyl caproate | ChEBI | N-Butyl hexanoate | ChEBI | N-Butyl N-hexanoate | ChEBI | N-Caproic acid N-butyl ester | ChEBI | Butyl caproic acid | Generator | Butyl caprylic acid | Generator | Butyl ester OF hexanoate | Generator | Hexanoate butyl ester | Generator | Hexanoate, butyl ester | Generator | N-Butyl caproic acid | Generator | N-Butyl hexanoic acid | Generator | N-Butyl N-hexanoic acid | Generator | N-Caproate N-butyl ester | Generator | Butyl hexanoic acid | Generator | FEMA 2201 | HMDB |
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Chemical Formula | C10H20O2 |
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Average Molecular Weight | 172.2646 |
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Monoisotopic Molecular Weight | 172.146329884 |
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IUPAC Name | butyl hexanoate |
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Traditional Name | N-butyl hexanoate |
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CAS Registry Number | 626-82-4 |
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SMILES | CCCCCC(=O)OCCCC |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Butyl hexanoate EI-B (Non-derivatized) | splash10-0aov-9100000000-0be1efe36e16fde2adf0 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl hexanoate EI-B (Non-derivatized) | splash10-0ar4-9100000000-a9080f56e2b36fd03d56 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl hexanoate EI-B (Non-derivatized) | splash10-0aov-9100000000-0be1efe36e16fde2adf0 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Butyl hexanoate EI-B (Non-derivatized) | splash10-0ar4-9100000000-a9080f56e2b36fd03d56 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0596-9200000000-247af8337730a23a25c2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 10V, Positive-QTOF | splash10-00di-4900000000-db8e261bf0cc0debc9ac | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 20V, Positive-QTOF | splash10-0aba-9200000000-0279018609188a901a32 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 40V, Positive-QTOF | splash10-0a4i-9000000000-478edcf0ecbdebb547f3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 10V, Negative-QTOF | splash10-00dj-6900000000-9ad92007b72f35a33c40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 20V, Negative-QTOF | splash10-01ba-9800000000-3fbeba39b665c0d6e4d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 40V, Negative-QTOF | splash10-05te-9100000000-7fee8fa947d87285d96e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 10V, Positive-QTOF | splash10-0601-9300000000-a9f4d4cb3b18fa706db9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 20V, Positive-QTOF | splash10-0ab9-9000000000-f1527405dc604748e9c6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 40V, Positive-QTOF | splash10-0a4i-9000000000-9e56ecca5f481c76ee65 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 10V, Negative-QTOF | splash10-0002-9000000000-54c4c202f6f34e81d458 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 20V, Negative-QTOF | splash10-002b-9200000000-c57e01585836cc3119f5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl hexanoate 40V, Negative-QTOF | splash10-0002-9000000000-cb09943ac119468127d0 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB019923 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 11791 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12294 |
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PDB ID | Not Available |
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ChEBI ID | 89561 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1007591 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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