Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:22 UTC |
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Update date | 2018-05-28 23:20:55 UTC |
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Primary ID | FDB009018 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Benzyl trans-2-methyl-2-butenoate |
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Description | Benzyl trans-2-methyl-2-butenoate, also known as (e)-phenylmethyl 2-methyl-2-butenoate or benzyl 2-methylcrotonate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl trans-2-methyl-2-butenoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl trans-2-methyl-2-butenoate is a balsamic, earthy, and mushroom tasting compound. |
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CAS Number | 37526-88-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Benzyl trans-2-methyl-2-butenoic acid | Generator | (e)-Phenylmethyl 2-methyl-2-butenoate | HMDB | 2-Butenoic acid, 2-methyl-, phenylmethyl ester | HMDB | 2-Methyl-phenylmethyl ester(2E)-2-butenoic acid | HMDB | Benzyl 2-methyl-2-butenoate | HMDB | Benzyl 2-methylcrotonate | HMDB | Benzyl trans-2,3-dimethylacrylate | HMDB | Benzyl trans-2-methylcrotonate | HMDB | p-Nonylaniline | HMDB | Benzyl (2E)-2-methylbut-2-enoic acid | Generator | 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)- | biospider | 2-Methyl-phenylmethyl ester(2e)-2-butenoic acid | HMDB | P-nonylaniline | biospider | Phenylmethyl 2-methyl-2-butenoate, (E)- | biospider |
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Predicted Properties | |
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Chemical Formula | C12H14O2 |
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IUPAC name | benzyl (2E)-2-methylbut-2-enoate |
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InChI Identifier | InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+ |
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InChI Key | QRGSTISKDZCDHV-XCVCLJGOSA-N |
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Isomeric SMILES | C\C=C(/C)C(=O)OCC1=CC=CC=C1 |
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Average Molecular Weight | 190.2384 |
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Monoisotopic Molecular Weight | 190.099379692 |
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Classification |
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Description | belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzyloxycarbonyls |
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Direct Parent | Benzyloxycarbonyls |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Fatty acid ester
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | Not Available | |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 219025 |
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ChEMBL ID | CHEMBL3186295 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 250096 |
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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 | HMDB32177 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 329 |
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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 | rw1011841 |
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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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balsamic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| earthy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mushroom |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- 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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