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 15:31:14 UTC |
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Primary ID | FDB011707 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Hexyl hexanoate |
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Description | Hexyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl hexanoate is very hydrophobic, practically insoluble in water, and relatively neutral. Hexyl hexanoate has an apple peel, cut grass, and fresh taste. Hexyl hexanoate is found in highest concentration in passion fruits. Hexyl hexanoate has also been detected in milk and milk products, pomes, citrus, asian pears, and apples. This could make hexyl hexanoate a potential biomarker for the consumption of these foods. |
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CAS Number | 6378-65-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H24O2 |
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IUPAC name | hexyl hexanoate |
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InChI Identifier | InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 |
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InChI Key | NCDCLPBOMHPFCV-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCOC(=O)CCCCC |
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Average Molecular Weight | 200.3178 |
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Monoisotopic Molecular Weight | 200.177630012 |
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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 hexanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-33bceaef03295494e537 | Spectrum | GC-MS | Hexyl hexanoate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-33bceaef03295494e537 | Spectrum | Predicted GC-MS | Hexyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0acc-9200000000-983e12286cae57d6f4c8 | Spectrum | Predicted GC-MS | Hexyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Hexyl hexanoate, 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 | splash10-0udi-7390000000-01e6dba123e775e14f11 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9100000000-26e0ff2854d62257ca32 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9000000000-5c4a7c20ee65adff9b56 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-5900000000-d7429771a4fff5a524a3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00kb-7900000000-4a06c98375dfb5ad5aa6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05te-9100000000-ee0b5f35b924ac6de3bb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-8900000000-b28d35960749f7490f19 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9800000000-d20ee06b5513c6efa3ca | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kb-9000000000-424180a16b881d5862fa | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4u-9000000000-ecd2c537b6dbe33753ec | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0592-9000000000-cd9294b56099e68f9764 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a5c-9000000000-4b8052a470388ac991be | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21430 |
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ChEMBL ID | CHEMBL3187323 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 22873 |
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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 | HMDB33619 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJQ79-J:GYH92-J |
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EAFUS ID | 1682 |
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Dr. Duke ID | N-HEXYL-CAPROATE |
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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 | 6378-65-0 |
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GoodScent ID | rw1028161 |
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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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