Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:40 UTC |
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Update date | 2015-07-20 23:33:04 UTC |
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Primary ID | FDB016828 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Propyl cinnamate |
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Description | Propyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Propyl cinnamate is an amber, musty, and vine tasting compound. Based on a literature review very few articles have been published on Propyl cinnamate. |
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CAS Number | 7778-83-8 |
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Structure | |
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Synonyms | Synonym | Source |
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Propyl cinnamic acid | Generator | 2-Propenoic acid, 3-phenyl-, propyl ester | HMDB | 3-Phenyl-propyl ester(2E)-2-propenoic acid | HMDB | Cinnamic acid, propyl ester | HMDB | FEMA 2938 | HMDB | N-Propyl cinnamate | HMDB | Propyl 3-phenyl-2-propenoate | HMDB | Propyl 3-phenylpropenoate | HMDB | Propyl beta-phenylacrylate | HMDB | Propylester kyseliny skoricove | HMDB | Propyl (2Z)-3-phenylprop-2-enoic acid | Generator | 2-Propenoic acid, 3-phenyl-, propyl ester, (2E)- | biospider | 3-Phenyl-propyl ester(2e)-2-propenoic acid | HMDB | N-propyl cinnamate | biospider | Propyl cinnamate | db_source |
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Predicted Properties | |
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Chemical Formula | C12H14O2 |
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IUPAC name | propyl (2Z)-3-phenylprop-2-enoate |
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InChI Identifier | InChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8- |
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InChI Key | OLLPXZHNCXACMM-HJWRWDBZSA-N |
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Isomeric SMILES | CCCOC(=O)\C=C/C1=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 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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 75.76%; H 7.42%; O 16.82% | DFC |
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Melting Point | Mp 13° | DFC |
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Boiling Point | Bp 283-284° | 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 | d00 1.04 | DFC |
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Refractive Index | n20D 1.5510 | DFC |
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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 | Propyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f8c-4900000000-d301e1b55e41d6dea4c0 | Spectrum | Predicted GC-MS | Propyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Propyl 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 | splash10-0006-2900000000-7f49b6d75536b9ae8ac4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-03a1d4d5426cf8bc8daf | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-f8b38bce2a0b22c246a2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002r-1900000000-889f323616efee839b90 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-1900000000-524d12dc7457a542a791 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-2900000000-e7599e5e7e7e0c0204d6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-0900000000-c8a0f8fc8e17bc6cfacb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6x-7900000000-f7da48a009f7a2fda1fa | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fb9-9400000000-08bafe7fd586d8973358 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-1900000000-2531d31dbe94ecfc307e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-2900000000-c5305b654704de210d57 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-4900000000-528ee325a716d943d76d | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 30777197 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C06360 |
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Pubchem Compound ID | 86306394 |
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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 | HMDB37700 |
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CRC / DFC (Dictionary of Food Compounds) ID | HCV54-E:KTL45-A |
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EAFUS ID | 3195 |
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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 | rw1034051 |
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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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musty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| amber |
- 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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