Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:42:09 UTC |
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Update Date | 2023-02-21 17:27:47 UTC |
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HMDB ID | HMDB0040158 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Hexyl 2-methyl-3-pentenoate |
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Description | Hexyl 2-methyl-3-pentenoate 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 small amount of articles have been published on Hexyl 2-methyl-3-pentenoate. |
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Structure | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5- |
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Synonyms | Value | Source |
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Hexyl 2-methyl-3-pentenoic acid | Generator | 2-Methyl-hexyl ester(e)-3-pentenoic acid | HMDB | 3-Maleimidobenzoyl N-hydroxysuccinimide | HMDB | 3-Pentenoic acid, 2-methyl-, hexyl ester | HMDB | Hexyl (e)-2-methyl-3-pentenoate | HMDB | Hexyl 2-methylpent-3-en-1-Oate | HMDB | Hexyl (3Z)-2-methylpent-3-enoic acid | Generator |
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Chemical Formula | C12H22O2 |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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IUPAC Name | hexyl (3Z)-2-methylpent-3-enoate |
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Traditional Name | hexyl (3Z)-2-methylpent-3-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCOC(=O)C(C)\C=C/C |
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InChI Identifier | InChI=1S/C12H22O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h5,9,11H,4,6-8,10H2,1-3H3/b9-5- |
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InChI Key | BSKRYZBCMPUFRS-UITAMQMPSA-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 | Not Available |
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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 | Not Available |
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Experimental Molecular 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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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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Hexyl 2-methyl-3-pentenoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-05mk-9100000000-644fffda01ac4877d2c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hexyl 2-methyl-3-pentenoate 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 - Hexyl 2-methyl-3-pentenoate 10V, Positive-QTOF | splash10-0002-5900000000-e2ef2454ee6ce282380f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 20V, Positive-QTOF | splash10-000j-9100000000-1cb21f25997120e222ff | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 40V, Positive-QTOF | splash10-00ko-9000000000-5b5059ac7d9202ac4aab | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 10V, Negative-QTOF | splash10-0002-2900000000-e200c2942caa0a7fb001 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 20V, Negative-QTOF | splash10-03dj-4900000000-6d4aba1e4ec746953b45 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 40V, Negative-QTOF | splash10-014i-9200000000-0b529194eaf091d6f255 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 10V, Negative-QTOF | splash10-0002-0900000000-b8a63316f67aed1f6745 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 20V, Negative-QTOF | splash10-01ot-3900000000-ab58da4fcdd8d792a060 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 40V, Negative-QTOF | splash10-014i-9100000000-e6de05f0d229f0f01951 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 10V, Positive-QTOF | splash10-05my-9000000000-5121332ee6c0e7b05cee | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 20V, Positive-QTOF | splash10-014j-9000000000-141bbd1037c11e58f093 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2-methyl-3-pentenoate 40V, Positive-QTOF | splash10-069u-9000000000-ba710100b9d5c4a0da1b | 2021-09-24 | 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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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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