Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:51 UTC |
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Update date | 2019-11-26 03:05:32 UTC |
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Primary ID | FDB011835 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Phenylpropanal |
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Description | 3-Phenylpropanal, also known as benzenepropanal or benzylacetaldehyde, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropanal is a balsam, chocolate, and cinnamon tasting compound. 3-Phenylpropanal is found, on average, in the highest concentration within ceylon cinnamons (Cinnamomum verum). 3-Phenylpropanal has also been detected, but not quantified in, several different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), herbs and spices, fruits, garden tomato (var.), and alcoholic beverages. This could make 3-phenylpropanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Phenylpropanal. |
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CAS Number | 104-53-0 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Phenyl-1-propanal | ChEBI | 3-Phenylpropan-1-al | ChEBI | 3-Phenylpropionaldehyde | ChEBI | 3-Phenylpropyl aldehyde | ChEBI | 3-Phenylpropylaldehyde | ChEBI | Benzenepropanal | ChEBI | Benzylacetaldehyde | ChEBI | beta-Phenylpropionaldehyde | ChEBI | Dihydrocinnamaldehyde | ChEBI | Hydrocinnamaldehyde | ChEBI | Hydrocinnamic aldehyde | ChEBI | Hydrocinnamylaldehyde | ChEBI | b-Phenylpropionaldehyde | Generator | Β-phenylpropionaldehyde | Generator | 3-Phenyl-propionaldehyde | ChEMBL, HMDB | 3-Phenyl-propionaidehyde | HMDB | Benzenepropanal, 9ci | HMDB | beta -Phenylpropionaldehyde | HMDB | FEMA 2887 | HMDB | Phenyl-propanal | HMDB | Phenylpropionaldehyde | HMDB | 3-Phenylpropanal | HMDB | 3-Phenylpropanaldehyde | HMDB | β-phenylpropionaldehyde | biospider | Benzenepropanal, 9CI | db_source | Beta-phenylpropionaldehyde | biospider | Propanal, phenyl- | biospider | Propionaidehyde, 3-phenyl- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H10O |
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IUPAC name | 3-phenylpropanal |
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InChI Identifier | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 |
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InChI Key | YGCZTXZTJXYWCO-UHFFFAOYSA-N |
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Isomeric SMILES | O=CCCC1=CC=CC=C1 |
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Average Molecular Weight | 134.1751 |
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Monoisotopic Molecular Weight | 134.073164942 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Alpha-hydrogen aldehyde
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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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Role | 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 80.56%; H 7.51%; O 11.92% | DFC |
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Melting Point | 47 oC | |
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Boiling Point | Bp13 104-105° | 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 | d154 1.02 | DFC |
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Refractive Index | n20D 1.5230 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-002f-9200000000-b6c6eb84142ecf8702d8 | 2015-03-01 | View Spectrum | GC-MS | 3-Phenylpropanal, non-derivatized, GC-MS Spectrum | splash10-002f-9200000000-79841a7270e9c9570f25 | Spectrum | GC-MS | 3-Phenylpropanal, non-derivatized, GC-MS Spectrum | splash10-002f-9200000000-79841a7270e9c9570f25 | Spectrum | Predicted GC-MS | 3-Phenylpropanal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9500000000-9b29d5a5d4722ac4e79a | Spectrum | Predicted GC-MS | 3-Phenylpropanal, 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 | splash10-000i-1900000000-ebe1fed4487377778646 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ku-4900000000-c705b023e92db7b411fd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9200000000-607e7d0c5fcdf2de6aac | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-3a59a74e50fa2604bc47 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2900000000-79cf5ba3d914fdc64f40 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-5563a4404919b9fc143e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9100000000-eb62ae1a31d2b2849971 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-9b2cb49a18250b030f1f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-e1432465bd44545249a7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001l-4900000000-5e63967b8e186a03774c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-8900000000-ff8bcbace26e3eb7f39a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00mo-9000000000-f2209f9b261012781d54 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 7421 |
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ChEMBL ID | CHEMBL440161 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7707 |
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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 | HMDB33716 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZS91-S:GZS91-S |
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EAFUS ID | 3018 |
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Dr. Duke ID | DIHYDROCINNAMALDEHYDE|3-PHENYLPROPANAL|HYDROCINNAMALDEHYDE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | 3PL |
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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 | rw1010241 |
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SuperScent ID | 7707 |
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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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clove |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| hyacinth |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| chocolate |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| cinnamon |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| honey |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| strawberry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cortex |
- 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.
| leaf |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| foliage |
- 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.
| storax |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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