| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:09:47 UTC |
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| Update date | 2020-09-17 15:30:19 UTC |
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| Primary ID | FDB011708 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Hexyl butyrate |
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| Description | Butanoic acid-hexyl ester or hexyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid consisting of 6 or more carbons. Hexyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a clear, colorless liquid obtained by the formal condensation of hexanol with butyric acid. Hexyl butyrate has a sweet, slightly waxy, fruity, apple, and apple peel aroma, with a similar green/soapy taste. Hexyl butyrate occurs naturally in many fruits and has been detected, but not quantified in apples, yellow passion fruit, roman camomiles, pears, sweet cherries, and other fruits. This could make hexyl butyrate a potential biomarker for the consumption of these foods. Hexyl butyrate is one of the main volatile chemicals released by the Tarnished plant bugs, Lygus hesperus and Lygus lineolaris when they are attacked or disturbed ( PMID: 12775153). |
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| CAS Number | 2639-63-6 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C10H20O2 |
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| IUPAC name | hexyl butanoate |
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| InChI Identifier | InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 |
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| InChI Key | XAPCMTMQBXLDBB-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCOC(=O)CCC |
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| Average Molecular Weight | 172.2646 |
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| Monoisotopic Molecular Weight | 172.146329884 |
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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 | |
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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 | Hexyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c8872258839b61d390df | Spectrum | | GC-MS | Hexyl butyrate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c8872258839b61d390df | Spectrum | | Predicted GC-MS | Hexyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9100000000-9f8196fd8fcb4b814812 | Spectrum | | Predicted GC-MS | Hexyl butyrate, 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-6900000000-368fabd4b2575589195b | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0079-9200000000-27d4a37c4787bf47f7fd | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9000000000-22561504063c6adcb91a | 2016-06-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-8900000000-480bd7612e20fa9239a9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kr-9200000000-73d81bff8e0227cfce5f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-53888f5f63b2eccb81bd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0076-9000000000-9c8633e250e33b093eae | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0596-9000000000-8750a7c084310c2d0b79 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-22625670baa9b4459300 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-c88e28e333946d3bdfd3 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-c10c5926a9899a63e020 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-9000000000-5bfd33ac1f466ca55d49 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 16570 |
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| ChEMBL ID | CHEMBL3182794 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 17525 |
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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 | HMDB33620 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DBR03-V:GYH94-L |
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| EAFUS ID | 1675 |
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| Dr. Duke ID | N-HEXYL-BUTYRATE|HEXYL-BUTYRATE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00035702 |
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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 | 2639-63-6 |
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| GoodScent ID | rw1023951 |
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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 | |
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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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