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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:16:28 UTC |
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Update Date | 2023-02-21 17:24:14 UTC |
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HMDB ID | HMDB0034429 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Cyclohexyl pentanoate |
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Description | Cyclohexyl pentanoate 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 Cyclohexyl pentanoate. |
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Structure | InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3 |
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Synonyms | Value | Source |
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Cyclohexyl pentanoic acid | Generator | 1-Cyclohexyl pentanoate | HMDB | Cyclohexyl N-valerate | HMDB | Cyclohexyl valerate | HMDB | Pentanoic acid, cyclohexyl ester | HMDB |
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Chemical Formula | C11H20O2 |
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Average Molecular Weight | 184.2753 |
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Monoisotopic Molecular Weight | 184.146329884 |
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IUPAC Name | cyclohexyl pentanoate |
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Traditional Name | cyclohexyl pentanoate |
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CAS Registry Number | 1551-43-5 |
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SMILES | CCCCC(=O)OC1CCCCC1 |
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InChI Identifier | InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3 |
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InChI Key | YLCHTSSXNSNXSW-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 homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 | |
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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 - Cyclohexyl pentanoate EI-B (Non-derivatized) | splash10-0pc9-9100000000-97888717f3890d192d1b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Cyclohexyl pentanoate EI-B (Non-derivatized) | splash10-0pc9-9100000000-97888717f3890d192d1b | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclohexyl pentanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-9200000000-1273f53f8aacbc5d124e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclohexyl pentanoate 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 - Cyclohexyl pentanoate 10V, Positive-QTOF | splash10-000i-6900000000-cfc6517ff74073e43ea0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 20V, Positive-QTOF | splash10-0f8i-9300000000-239237874e80398d2f85 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 40V, Positive-QTOF | splash10-0006-9000000000-923ebdb6c5050e50f4c9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 10V, Negative-QTOF | splash10-001i-5900000000-19596abb47f053e89b2f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 20V, Negative-QTOF | splash10-000t-9400000000-568c5fe6f82b426fa5ae | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 40V, Negative-QTOF | splash10-0002-9000000000-5aff4ec170b67969b892 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 10V, Negative-QTOF | splash10-001j-9800000000-69a34dc5c0cab9228816 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 20V, Negative-QTOF | splash10-0002-9000000000-24771bb0fae095f5f517 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 40V, Negative-QTOF | splash10-015a-9000000000-1b99f341e806009043cd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 10V, Positive-QTOF | splash10-001i-9000000000-e69c2a4f40aabfbd503d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 20V, Positive-QTOF | splash10-0a5c-9000000000-c5972d47a644a7fb9b38 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl pentanoate 40V, Positive-QTOF | splash10-001i-9000000000-e6e48265fc7e4bafa610 | 2021-09-23 | 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 | Not Available |
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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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| 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 | FDB012827 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 66412 |
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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 | 73772 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | rw1041931 |
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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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