Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:37 UTC |
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Update date | 2015-07-20 23:32:11 UTC |
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Primary ID | FDB016742 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Phenethyl tiglate |
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Description | Phenethyl tiglate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Phenethyl tiglate. |
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CAS Number | 55719-85-2 |
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Structure | |
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Synonyms | Synonym | Source |
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Phenethyl tiglic acid | Generator | (e)-2-Phenylethyl 2-methyl-2-butenoate | HMDB | 2-Butenoic acid, 2-methyl-, phenethyl ester | HMDB | 2-Methyl-2-phenylethyl ester(2E)-2-butenoic acid | HMDB | 2-Methyl-2-phenylethyl ester(e)-2-butenoic acid | HMDB | 2-Phenylethanol tiglate | HMDB | 2-Phenylethyl (2E)-2-methyl-2-butenoate | HMDB | 2-Phenylethyl (e)-2-methyl-2-butenoate | HMDB | 2-Phenylethyl tiglate | HMDB | 2-Phenylethyl trans-2,3-dimethylacrylate | HMDB | 2-Phenylethyl trans-2-methylbutenoate | HMDB | 3',4',5,6,7-Pentahydroxyflavone | HMDB | Benzyl carbinyl tiglate | HMDB | Benzylcarbinyl tiglate | HMDB | beta -Phenylethyl tiglate | HMDB | FEMA 2870 | HMDB | Phenethyl 2-methylcrotonate | HMDB | Phenyl ethyl tiglate | HMDB | Phenylethyl (e)-2-methyl-2-butenoate | HMDB | Phenylethyl tiglate | HMDB | Phenylethyl-alpha -methylbutenoate | HMDB | Phenylethyl-alpha-methylbutenoate | HMDB | 2-Phenylethyl (2Z)-2-methylbut-2-enoic acid | Generator | β-phenylethyl tiglate | biospider | 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)- | biospider | 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)- | biospider | 2-Methyl-2-phenylethyl ester(2e)-2-butenoic acid | HMDB | 2-Phenylethyl (E)-2-methyl-2-butenoate | biospider | 2-Phenylethyl 2-methyl-2-butenoate, (E)- | biospider | Phenethyl tiglate | db_source | Phenylethyl (E)-2-methyl-2-butenoate | biospider | Phenylethyl-α-methylbutenoate | biospider |
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Predicted Properties | |
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Chemical Formula | C13H16O2 |
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IUPAC name | 2-phenylethyl (2Z)-2-methylbut-2-enoate |
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InChI Identifier | InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3- |
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InChI Key | KVMWYGAYARXPOL-JYOAFUTRSA-N |
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Isomeric SMILES | C\C=C(\C)C(=O)OCCC1=CC=CC=C1 |
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Average Molecular Weight | 204.2649 |
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Monoisotopic Molecular Weight | 204.115029756 |
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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
- Benzenoid
- Monocyclic benzene moiety
- 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 | 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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 76.44%; H 7.89%; O 15.67% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 259° | 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 | Not Available | |
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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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Predicted GC-MS | Phenethyl tiglate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pc3-9200000000-d1640400fe9f7e889aac | Spectrum | Predicted GC-MS | Phenethyl tiglate, 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-4390000000-15ec906d27272a7b8378 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9810000000-fb01762b59805cfa09df | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-f08a88b84ebbe870b5e5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-3090000000-21d2f2f9d28a47eb5a5b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9010000000-5261e767bd92408f298a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdl-9000000000-206e083e962f00a63b21 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-5900000000-d822bd80d75af17548e1 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9500000000-79ad8ea864dc6d5baaa0 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9400000000-feb644e2252d2bc90d5f | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9010000000-aae7832ae191a3b53b50 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002e-9100000000-c398d39d5d9c0e37cad9 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9000000000-5699f4fbcd256b18e437 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4938110 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6432903 |
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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 | HMDB37628 |
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CRC / DFC (Dictionary of Food Compounds) ID | BHB40-W:KSY11-T |
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EAFUS ID | 2976 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00035906 |
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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 | rw1002521 |
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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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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.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| natural |
- 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.
| leaf |
- 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 | |
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