Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:31 UTC |
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Update date | 2019-11-26 03:07:58 UTC |
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Primary ID | FDB013094 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hexenyl butanoate |
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Description | 2-Hexenyl 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 2-Hexenyl butanoate. |
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CAS Number | 53398-83-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H18O2 |
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IUPAC name | (2E)-hex-2-en-1-yl butanoate |
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InChI Identifier | InChI=1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+ |
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InChI Key | PCGACKLJNBBQGM-VOTSOKGWSA-N |
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Isomeric SMILES | CCC\C=C\COC(=O)CCC |
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Average Molecular Weight | 170.2487 |
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Monoisotopic Molecular Weight | 170.13067982 |
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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 | |
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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 | |
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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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GC-MS | 2-Hexenyl butanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-6614b9e4dedf9d8304ca | Spectrum | GC-MS | 2-Hexenyl butanoate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-6614b9e4dedf9d8304ca | Spectrum | Predicted GC-MS | 2-Hexenyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00gl-9100000000-7dc96cbf729eb1adc16f | Spectrum | Predicted GC-MS | 2-Hexenyl 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 | splash10-00di-9700000000-d9bfeec3622ea5da2ec7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9100000000-1385fa93611a6ddbc0a8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-bb60da36cb62f72a4e55 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9600000000-50e37b36e55c95d124a4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014r-9100000000-75d2ad3ff9f83bae8759 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-2e0ff834e4a91efcf0a5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-053u-9000000000-a1c5aefd2ba9dba7f686 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-372c53acbc3048c821b6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-69a4a9bc438bfcc48c8c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014r-9400000000-195f8d58bff7814deb0b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9000000000-6f4f78a084f216a399b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-9000000000-a47870f64c4f74830e98 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4509341 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5352461 |
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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 | HMDB34581 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPH40-P:HOM48-S |
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EAFUS ID | 1651 |
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Dr. Duke ID | BUTYRIC-ACID-HEX-TRANS-2-ENYL-ESTER |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035767 |
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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 | rw1026691 |
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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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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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