Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:44 UTC |
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Update date | 2015-07-20 23:16:06 UTC |
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Primary ID | FDB015265 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Phenylpropyl cinnamate |
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Description | 3-Phenylpropyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 3-Phenylpropyl cinnamate is a sweet, apricot, and balsam tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl cinnamate. |
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CAS Number | 122-68-9 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Phenylpropyl cinnamic acid | Generator | 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester | HMDB | 3-Phenyl-2-propenoic acid 3-phenylpropyl ester | HMDB | 3-Phenylpropyl 3-phenyl-2-propenoate | HMDB | 3-Phenylpropyl beta-phenylacrylate | HMDB | Cinnamic acid, 3-phenylpropyl ester | HMDB | Cinnamic acid, 3-phenylpropyl ester (7ci,8ci) | HMDB | FEMA 2894 | HMDB | Hydrocinnamyl 3-phenylpropenoate | HMDB | Hydrocinnamyl cinnamate | HMDB | Phenylpropyl cinnamate | HMDB | 3-Phenylpropyl (2E)-3-phenylprop-2-enoic acid | Generator | 3-Phenylpropyl cinnamate | MeSH | Cinnamic Acid, 3-phenylpropyl Ester | biospider | Cinnamic acid, 3-phenylpropyl ester (7CI,8CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C18H18O2 |
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IUPAC name | 3-phenylpropyl (2E)-3-phenylprop-2-enoate |
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InChI Identifier | InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+ |
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InChI Key | LYRAHIUDQRJGGZ-BUHFOSPRSA-N |
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Isomeric SMILES | O=C(OCCCC1=CC=CC=C1)\C=C\C1=CC=CC=C1 |
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Average Molecular Weight | 266.3343 |
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Monoisotopic Molecular Weight | 266.13067982 |
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Classification |
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Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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Role | Industrial application: Biological role: |
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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 81.17%; H 6.81%; O 12.01% | DFC |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 3-Phenylpropyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f6x-6900000000-29ef2574b1f9d44c6f78 | Spectrum | Predicted GC-MS | 3-Phenylpropyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Phenylpropyl cinnamate, 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 | splash10-014i-0390000000-aefb892b28da12e790ed | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1910000000-c6188b4b969cc7be01a0 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fr6-8910000000-f8bcb9b2396fc02dc307 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0490000000-79b062077075dc8f8b17 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0910000000-206f7d2a25cb6851ef0d | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fba-0900000000-76be13d2ea7c6413245b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-2690000000-15f3102d79ac3282ea6d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-2930000000-7151edc6cb6720dd9915 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-2266d586dc9c5efd0afd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-49b99ae65a6ecc65d875 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gb9-1960000000-aa7b655d7903f6f6228b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-9500000000-330c1d67c9c180760158 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4478589 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5320530 |
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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 | HMDB36387 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDZ15-U:JYY32-F |
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EAFUS ID | 3023 |
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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 | rw1002221 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| apricot |
- 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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