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 | 2015-07-20 21:53:36 UTC |
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Primary ID | FDB003317 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl octynecarboxylate |
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Description | Methyl octynecarboxylate, also known as 2-nonynoic acid methyl ester or methyl 2-nonynoate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Methyl octynecarboxylate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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CAS Number | 111-80-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Methyl octynecarboxylic acid | Generator | 1-Octynecarboxylic acid, methyl ester | HMDB | 2-Nonynoic acid methyl ester | HMDB | Methyl 2-nonynoate | HMDB | Methyl octyne carbonate | HMDB | Methyloctyne carboxylate | HMDB | 1-Octynecarboxylate, methyl ester | HMDB | 2-Nonynoate methyl ester | HMDB | Methyl 2-nonynoic acid | HMDB | Methyl octyne carbonic acid | HMDB | Methyloctyne carboxylic acid | HMDB | 2-Nonynoic acid, methyl ester | HMDB | FEMA 2726 | HMDB | Methyl non-2-ynoate | HMDB | Methyl octin carbonate | HMDB | Methyl octine carbonate | HMDB | Methyloctyne carbonate | HMDB | Octynecarboxylic acid, methyl ester | HMDB | Methyl non-2-ynoic acid | Generator | Methyl octynecarboxylate | db_source |
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Predicted Properties | |
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Chemical Formula | C10H16O2 |
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IUPAC name | methyl non-2-ynoate |
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InChI Identifier | InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 |
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InChI Key | NTLJTUMJJWVCTL-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCC#CC(=O)OC |
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Average Molecular Weight | 168.2328 |
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Monoisotopic Molecular Weight | 168.115029756 |
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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
- Alpha,beta-unsaturated carboxylic ester
- Ynoate 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 71.39%; H 9.59%; O 19.02% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 232° | 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 | Not Available | |
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Refractive Index | n25D 1.4470 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 7845 |
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ChEMBL ID | CHEMBL3185173 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8137 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 51749 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB31273 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVX39-N:CVX40-H |
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EAFUS ID | 2419 |
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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 | rw1008391 |
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SuperScent ID | 8137 |
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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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violet |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- 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.
| leaf |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| melon |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cucumber |
- 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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