Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:45 UTC |
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Update date | 2019-11-26 02:58:57 UTC |
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Primary ID | FDB003337 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl caprylate |
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Description | Methyl caprylate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl caprylate. |
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CAS Number | 111-11-5 |
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Structure | |
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Synonyms | Synonym | Source |
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Caprylic acid methyl ester | ChEBI | Octanoic acid methyl ester | ChEBI | Caprylate methyl ester | Generator | Octanoate methyl ester | Generator | Methyl caprylic acid | Generator | Methyl ester octanoic acid | HMDB | Methyl ester OF octanoic acid | HMDB | Methyl N-octanoate | HMDB | Methyl octanoate | HMDB | Methyl octylate | HMDB | N-Caprylic acid methyl ester | HMDB | Octanoic acid, methyl ester | HMDB | Uniphat a20 | HMDB | Methyl caprylate | ChEBI | Methyl octanoic acid | Generator | Fatty acids, C6-12, Me esters | biospider | FEMA 2728 | db_source | Methyl ester of octanoic acid | biospider | Methyl n-octanoate | biospider | N-caprylic acid methyl ester | biospider | Uniphat A20 | biospider |
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Predicted Properties | |
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Chemical Formula | C9H18O2 |
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IUPAC name | methyl octanoate |
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InChI Identifier | InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 |
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InChI Key | JGHZJRVDZXSNKQ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCC(=O)OC |
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Average Molecular Weight | 158.238 |
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Monoisotopic Molecular Weight | 158.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
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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 methyl esters |
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Alternative Parents | |
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Substituents | - Fatty acid methyl ester
- Methyl 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 | Biological role: Industrial application: |
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Physico-Chemical Properties - Experimental |
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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 68.31%; H 11.46%; O 20.22% | DFC |
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Melting Point | -40 oC | |
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Boiling Point | Bp15 83° | DFC |
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Experimental Water Solubility | 0.0644 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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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 | d204 0.88 | DFC |
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Refractive Index | n20D 1.4180 | 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 | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-000i-9300000000-bea944e846b041febf22 | Spectrum | GC-MS | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-0a4i-3900000000-078c49d086663e2907c2 | Spectrum | GC-MS | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-40ffa5798d07e48f1902 | Spectrum | GC-MS | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-00dl-9000000000-11d861be484d298f17df | Spectrum | GC-MS | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-000i-9300000000-bea944e846b041febf22 | Spectrum | GC-MS | Methyl caprylate, non-derivatized, GC-MS Spectrum | splash10-000i-9400000000-9ca6bbfde17164ee971b | Spectrum | Predicted GC-MS | Methyl caprylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4l-9200000000-930c8a9130d2ca7f39a6 | Spectrum | Predicted GC-MS | Methyl caprylate, 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 | splash10-0a6r-1900000000-1111d5f944f693f3b8f9 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a70-9700000000-d1f443b1653b14820f48 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-5e3df1294c8b49d4fa97 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-2ebf2665612aefa01b17 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-2900000000-9a5f9e85ad9759d0a31c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9200000000-876e4f10ebb4ed875385 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0900000000-0f7c3929f3c39da1ccd0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-3296ea92bea26ee6fd7b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-f90823d722ac02e0a6aa | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9200000000-513cf8d129ceb1c36d94 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-2b1692e5d77ccf327807 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-e4797f3189e2907d11cf | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7800 |
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ChEMBL ID | CHEMBL3183908 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8091 |
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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 | HMDB31291 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVZ57-B:CVZ59-D |
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EAFUS ID | 2422 |
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Dr. Duke ID | OCTANOIC-ACID-METHYL-ESTER|METHYL-CAPRYLATE|METHYL-OCTANOATE |
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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 | 111-11-5 |
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GoodScent ID | rw1008791 |
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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 | Descriptor | ID | Definition | Reference |
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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE |
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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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orange |
- 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
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| aldehydic |
- 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.
| herbal |
- 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 | — 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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