Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:31 UTC |
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Update date | 2015-07-20 23:30:59 UTC |
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Primary ID | FDB016573 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Ethenylhexyl butanoate |
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Description | 1-Ethenylhexyl butanoate 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 1-Ethenylhexyl butanoate. |
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CAS Number | 16491-54-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Ethenylhexyl butanoic acid | Generator | 1-Octen-3-ol butyrate | HMDB | 1-Octen-3-yl butyrate | HMDB | 1-Pentyl-2-propenyl butyrate | HMDB | 1-Pentylallyl butyrate | HMDB | 1-Vinylhexyl butyrate | HMDB | Amylvinylcarbinyl butyrate | HMDB | Butanoic acid 1-octen-3-yl ester | HMDB | Butanoic acid, 1-ethenylhexyl ester | HMDB | Butyric acid, 1-pentylallyl ester | HMDB | Butyric acid, 1-vinylhexyl ester | HMDB | FEMA 3612 | HMDB | Oct-1-en-3-yl butyrate | HMDB | 1-Ethenylhexyl butanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C12H22O2 |
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IUPAC name | oct-1-en-3-yl butanoate |
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InChI Identifier | InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
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InChI Key | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCC(OC(=O)CCC)C=C |
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Average Molecular Weight | 198.3019 |
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Monoisotopic Molecular Weight | 198.161979948 |
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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 |
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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 | C 72.68%; H 11.18%; O 16.14% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp3.5 80-81° | DFC |
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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 | n20D 1.4285 | DFC |
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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 | 1-Ethenylhexyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-074l-9400000000-064379d436d6db4f47d5 | Spectrum | Predicted GC-MS | 1-Ethenylhexyl butanoate, 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 | splash10-0002-3900000000-cc58e25447163225c87f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03mi-9800000000-9c6035eb6bd265d951f3 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9100000000-8fcfc93709944d8c039d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-a68834da1d716c947d34 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-5900000000-90d8c7118eadb8c57cfe | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05xr-9400000000-e4a51d44b94629af992c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9100000000-57b3574d6368973ffcbe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05uu-9000000000-a14dd139a1fbc341e400 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-9100000000-4eca1bc141ccedd5537d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-a64b4d3be01a3b3ce2d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0570-9800000000-1519fce8b124af9e7e1b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-223ac484bec8ed9d80c8 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 25950 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 27892 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37498 |
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CRC / DFC (Dictionary of Food Compounds) ID | CWC88-H:KRO48-E |
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EAFUS ID | 2779 |
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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 | rw1037081 |
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SuperScent ID | 27892 |
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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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fishy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| animal |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mushroom |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| butter |
- 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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