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 | Synonym | Source |
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Capryl caproate | ChEBI | Hexanoic acid hexyl ester | ChEBI | Hexanoic acid, hexyl ester | ChEBI | Hexyl caproate | ChEBI | Hexyl hexoate | ChEBI | N-Hexyl caproate | ChEBI | N-Hexyl hexanoate | ChEBI | N-Hexyl N-hexanoate | ChEBI | Capryl caproic acid | Generator | Hexanoate hexyl ester | Generator | Hexanoate, hexyl ester | Generator | Hexyl caproic acid | Generator | Hexyl hexoic acid | Generator | N-Hexyl caproic acid | Generator | N-Hexyl hexanoic acid | Generator | N-Hexyl N-hexanoic acid | Generator | Hexyl hexanoic acid | Generator | FEMA 2572 | HMDB | Hexyl N-hexanoate | HMDB | Hexyl hexanoate | db_source | Hexyl n-hexanoate | biospider | N-Hexyl n-hexanoate | biospider |
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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 | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 71.95%; H 12.08%; O 15.97% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp13 116-120° | 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 | d2020 0.86 | DFC |
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Refractive Index | n20D 1.4249 | 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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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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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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apple peel |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| peach |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cut grass |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vegetable |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| applepeel |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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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