Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:30 UTC |
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Update date | 2015-07-20 22:38:36 UTC |
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Primary ID | FDB011175 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Octyl octanoate |
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Description | Octyl octanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl octanoate. |
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CAS Number | 2306-88-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Octyl octanoic acid | Generator | Capryl caprylate | HMDB | FEMA 2811 | HMDB | N-Octyl caprylate | HMDB | Octanoic acid, octyl ester | HMDB | Octyl caprylate | HMDB | Octyl octylate | HMDB | N-octyl caprylate | biospider | Octyl octanoate | db_source |
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Predicted Properties | |
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Chemical Formula | C16H32O2 |
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IUPAC name | octyl octanoate |
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InChI Identifier | InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3 |
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InChI Key | DJNTZVRUYMHBTD-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCOC(=O)CCCCCCC |
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Average Molecular Weight | 256.4241 |
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Monoisotopic Molecular Weight | 256.240230268 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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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 alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- 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 74.94%; H 12.58%; O 12.48% | DFC |
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Melting Point | Mp -18.1° | DFC |
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Boiling Point | Bp30 192.5° | 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 | d254 0.86 | DFC |
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Refractive Index | n20D 1.4352 | 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 | Octyl octanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9200000000-824d947af760517f1948 | Spectrum | GC-MS | Octyl octanoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9200000000-824d947af760517f1948 | Spectrum | Predicted GC-MS | Octyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004j-8920000000-46517b6efb934b9ebd5c | Spectrum | Predicted GC-MS | Octyl octanoate, 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 | splash10-0a4i-0790000000-58ef898c42e61977133b | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3910000000-b5275bdaa98f4871f681 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r6-9300000000-0b11dd85bafe8e4bfaa0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0970000000-4ebb276a8ed05bc1e3b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004l-1910000000-3493174792e59c2a20f3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002g-9700000000-cbb64f61fba59f786d98 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0290000000-4f15fb3dbda9c82e6499 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-1960000000-e2d42364f4b71c013b27 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1900000000-141d70d27436fcbecdc6 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-5590000000-e648b44583be4f0724e7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a71-9300000000-196bd759e7c4f1114738 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9100000000-a2eb51346ca19e8ce93b | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55233 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61294 |
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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 | HMDB33166 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVZ57-B:GCO34-E |
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EAFUS ID | 2797 |
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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 | rw1455901 |
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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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coconut |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oily |
- 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.
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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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