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Record Information |
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Version | 4.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 21:17:03 UTC |
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Update Date | 2019-07-23 06:20:40 UTC |
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HMDB ID | HMDB0036228 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methylpropyl hexanoate |
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Description | 2-Methylpropyl hexanoate, also known as isobutyl caproate or fema 2202, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Methylpropyl hexanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | |
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Synonyms | Value | Source |
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Hexanoic acid 2-methylpropyl ester | ChEBI | Isobutyl caproate | ChEBI | Hexanoate 2-methylpropyl ester | Generator | Isobutyl caproic acid | Generator | 2-Methylpropyl hexanoic acid | Generator | 2-Methyl-1-propyl caproate | HMDB | FEMA 2202 | HMDB | Hexanoic acid, 2-methylpropyl ester | HMDB | Hexanoic acid, isobutyl ester | HMDB | Iso-butyl N-hexanoate | HMDB | Isobutyl hexanoate | HMDB | N-Caproic acid isobutyl ester | 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 | 2-methylpropyl hexanoate |
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Traditional Name | 2-methylpropyl hexanoate |
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CAS Registry Number | 105-79-3 |
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SMILES | CCCCCC(=O)OCC(C)C |
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InChI Identifier | InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3 |
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InChI Key | UXUPPWPIGVTVQI-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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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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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4m-9100000000-83cdb3222e6258087562 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4m-9000000000-2cad1057395421f637d5 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4m-9100000000-83cdb3222e6258087562 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4m-9000000000-2cad1057395421f637d5 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4m-9100000000-a8e36c9c89d08520f9af | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-9600000000-f734de850becb38fc513 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-4d34639d3209ae6fe836 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-2364084f8fb6b0fd98fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dj-7900000000-54c0ce3f2ad77db61646 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00xs-9500000000-682bfea34bf9db6accf0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0597-9100000000-c36d88fec91b8d5cc4cb | 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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| Not Available |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Autism | | 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 ]
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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 | FDB015086 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 7487 |
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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 | 7775 |
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PDB ID | Not Available |
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ChEBI ID | 87421 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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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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