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 01:44:49 UTC |
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Update Date | 2023-02-21 17:27:54 UTC |
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HMDB ID | HMDB0040209 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl hexanoate |
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Description | Ethyl hexanoate, also known as ethyl caproate or ethyl hexoic acid, is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester. Ethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
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Structure | InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
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Synonyms | Value | Source |
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Caproic acid ethyl ester | ChEBI | Ethyl caproate | ChEBI | Ethyl ester OF hexanoic acid | ChEBI | Ethyl hexoate | ChEBI | Ethyl N-hexanoat | ChEBI | Hexanoic acid ethyl ester | ChEBI | N-Caproic acid ethyl ester | ChEBI | Caproate ethyl ester | Generator | Ethyl caproic acid | Generator | Ethyl ester OF hexanoate | Generator | Ethyl hexoic acid | Generator | Hexanoate ethyl ester | Generator | N-Caproate ethyl ester | Generator | Ethyl hexanoic acid | Generator | Acetic acid, butyl-, ethyl ester | HMDB | Caproic acid ethylester | HMDB | Capronic ether absolute | HMDB | Ethyl butyl acetate | HMDB | Ethyl butyl acetate (dot) | HMDB | Ethyl hexanoate (caproate) | HMDB | Ethyl N-hexanoate | HMDB | FEMA 2439 | HMDB | Hexanoic acid, ethyl ester | HMDB | Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide | HMDB |
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Chemical Formula | C8H16O2 |
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Average Molecular Weight | 144.2114 |
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Monoisotopic Molecular Weight | 144.115029756 |
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IUPAC Name | ethyl hexanoate |
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Traditional Name | ethyl hexanoate |
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CAS Registry Number | 123-66-0 |
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SMILES | CCCCCC(=O)OCC |
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InChI Identifier | InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
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InChI Key | SHZIWNPUGXLXDT-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 - Ethyl hexanoate EI-B (Non-derivatized) | splash10-01rl-9000000000-c4a428f4af3678af55b5 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl hexanoate EI-B (Non-derivatized) | splash10-01tl-9000000000-b511103509087502c6df | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl hexanoate EI-B (Non-derivatized) | splash10-01rl-9000000000-c4a428f4af3678af55b5 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl hexanoate EI-B (Non-derivatized) | splash10-01tl-9000000000-b511103509087502c6df | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl hexanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fu-9000000000-3f4b554f930a16c91f85 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 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 - Ethyl hexanoate 10V, Positive-QTOF | splash10-0002-5900000000-1d6e0542ed766431edd9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 20V, Positive-QTOF | splash10-0002-9200000000-ea176c85160cde938be4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 40V, Positive-QTOF | splash10-0a4l-9000000000-f08ba8bdf4f45654e5e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 10V, Negative-QTOF | splash10-0007-7900000000-58755a27868e3915af73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 20V, Negative-QTOF | splash10-0002-9300000000-c8e3af4a4f844e662a58 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 40V, Negative-QTOF | splash10-0005-9000000000-a50363e5c24481fa9a2d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 10V, Negative-QTOF | splash10-0002-9000000000-f273dbe7b19bad8e9910 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 20V, Negative-QTOF | splash10-004j-9000000000-c688f81973ea98568c64 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 40V, Negative-QTOF | splash10-052b-9000000000-7e778dcba6da2ac098b2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 10V, Positive-QTOF | splash10-00r7-9100000000-4e527c99ae1b67a09e91 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 20V, Positive-QTOF | splash10-05fu-9000000000-26df2f6eb35fbbfa03c7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl hexanoate 40V, Positive-QTOF | splash10-0007-9000000000-b6c469234b2e28e58a21 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Campylobacter jejuni infection | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Autism | | details | Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Pervasive Developmental Disorder Not Otherwise Specified | | details |
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Associated Disorders and Diseases |
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Disease References | Autism |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
| Pervasive developmental disorder not otherwise specified |
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- De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
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Associated OMIM IDs | |
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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 | FDB019921 |
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KNApSAcK ID | C00035612 |
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Chemspider ID | 29005 |
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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 | Ethyl hexanoate |
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METLIN ID | Not Available |
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PubChem Compound | 31265 |
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PDB ID | Not Available |
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ChEBI ID | 86055 |
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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 | rw1004811 |
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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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