Record Information |
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Version | 1.0 |
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Created at | 2012-09-12 01:44:49 UTC |
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Updated at | 2022-01-14 20:06:14 UTC |
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NP-MRD ID | NP0001104 |
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Secondary Accession Numbers | None |
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Natural Product 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 Mass | 144.2114 Da |
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Monoisotopic Mass | 144.11503 Da |
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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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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, simulated) | Ahselim | | | 2022-01-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, experimental) | Ahselim | | | 2022-01-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -67.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.63 mg/mL at 25 °C | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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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 ]
- Pereira AP, Mendes-Ferreira A, Oliveira JM, Estevinho LM, Mendes-Faia A: High-cell-density fermentation of Saccharomyces cerevisiae for the optimisation of mead production. Food Microbiol. 2013 Feb;33(1):114-23. doi: 10.1016/j.fm.2012.09.006. Epub 2012 Sep 25. [PubMed:23122509 ]
- (). 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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