Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:47 UTC |
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Update date | 2015-07-20 21:36:28 UTC |
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Primary ID | FDB000966 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Ethyl (±)-2-methyl-4-pentenoate |
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Description | Flavouring agent |
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CAS Number | 53399-81-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Ethyl 2-methyl-4-pentenoic acid | Generator | 4-Pentenoic acid, 2-methyl-, ethyl ester | HMDB | Ethyl 2-methyl 4-pentenoate | HMDB | Ethyl 2-methyl-4-pentanoate | HMDB | Ethyl 2-methylpent-4-en-1-Oate | HMDB | FEMA 3489 | HMDB | Ethyl 2-methyl-4-pentenoate | HMDB | 2-Methyl-4-pentenoic acid ethyl ester | manual | Ethyl (±)-2-methyl-4-pentenoate | manual | Ethyl 2-methylpent-4-en-1-oate | biospider |
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Predicted Properties | |
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Chemical Formula | C8H14O2 |
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IUPAC name | ethyl 2-methylpent-4-enoate |
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InChI Identifier | InChI=1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,7H,1,5-6H2,2-3H3 |
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InChI Key | BDBGKYIBDXAVMX-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C(C)CC=C |
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Average Molecular Weight | 142.1956 |
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Monoisotopic Molecular Weight | 142.099379692 |
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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 | Not Available |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 67.57%; H 9.92%; O 22.50% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 153-155° | 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 | d 0.87 | DFC |
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Refractive Index | n20D 1.4180 (1.4128) | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 55870 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62024 |
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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 | HMDB29761 |
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CRC / DFC (Dictionary of Food Compounds) ID | CSH09-H:BOD57-N |
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EAFUS ID | 1260 |
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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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Flavornet ID | Not Available |
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GoodScent ID | rw1003281 |
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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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fruity |
- 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.
| cooling |
- 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.
| pungent |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pineapple |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| banana |
- 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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