Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:58 UTC |
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Update date | 2018-05-28 23:27:01 UTC |
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Primary ID | FDB010135 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Prenyl caproate |
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Description | Prenyl caproate 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 Prenyl caproate. |
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CAS Number | 76649-22-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Prenyl caproic acid | Generator | 3-Methyl-2-butenyl hexanoate | HMDB | 3-Methylbut-2-enyl hexanoate | HMDB | Hexanoic acid, 3-methyl-2-buten-1-yl ester | HMDB | Hexanoic acid, 3-methyl-2-butenyl ester | HMDB | Hexanoic acid, 3-methylbut-2-enyl ester | HMDB | Hydrocortisone caproate | HMDB | Prenyl hexanoate | HMDB | 3-Methylbut-2-en-1-yl hexanoic acid | Generator |
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Predicted Properties | |
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Chemical Formula | C11H20O2 |
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IUPAC name | 3-methylbut-2-en-1-yl hexanoate |
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InChI Identifier | InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h8H,4-7,9H2,1-3H3 |
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InChI Key | MUVXQQVJNUBWPF-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(=O)OCC=C(C)C |
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Average Molecular Weight | 184.2753 |
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Monoisotopic Molecular Weight | 184.146329884 |
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Classification |
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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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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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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Prenyl caproate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-9100000000-24a0b7a0742118fae061 | Spectrum | Predicted GC-MS | Prenyl caproate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-9800000000-b9ceadbe94d10de82226 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-06ae9ae030b309cba726 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvl-9000000000-e69db764dee33bb5aaa6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00ls-7900000000-4bdab3a24e832deb4c5b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-9700000000-31981a8d2640dbcda062 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066v-9100000000-e83748e22edfc5dff59a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-9100000000-1eaf4278aa4b230b04af | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-9500000000-0afef15bf90463023f4e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-eddac76d27ed9b9c6969 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-9200000000-ae462bd942fd78f015d3 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9000000000-d26eb50638f84aa200eb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-696ca0e4326cae217df2 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 151463 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C13422 |
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Pubchem Compound ID | 173534 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 31676 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32489 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 3157 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1049531 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cheesy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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