Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:11 UTC |
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Update date | 2019-11-26 03:03:46 UTC |
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Primary ID | FDB010552 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-(4-Methoxyphenyl)-2-propenal |
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Description | 3-(4-Methoxyphenyl)-2-propenal, also known as 4-methoxycinnamaldehyde, belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. 3-(4-Methoxyphenyl)-2-propenal is a sweet, cherry, and cinnamon tasting compound. 3-(4-Methoxyphenyl)-2-propenal is found, on average, in the highest concentration within tarragons (Artemisia dracunculus). 3-(4-Methoxyphenyl)-2-propenal has also been detected, but not quantified in, a few different foods, such as potatos (Solanum tuberosum), star anises (Illicium verum), and sweet basils (Ocimum basilicum). This could make 3-(4-methoxyphenyl)-2-propenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Methoxyphenyl)-2-propenal. |
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CAS Number | 24680-50-0 |
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Structure | |
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Synonyms | Synonym | Source |
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4-Methoxycinnamaldehyde | Kegg | (2E)-3-(4-Methoxyphenyl)-2-propenal | HMDB | (2E)-3-(4-Methoxyphenyl)acrylaldehyde | HMDB | 3-(4-Methoxyphenyl)-(2E)-2-propenal | HMDB | 3-(4-Methoxyphenyl)acrylaldehyde | HMDB | Cinnamaldehyde, P-methoxy- (8ci) | HMDB | P-Methoxy cinnamaldehyde | HMDB | P-Methoxy-cinnamaldehyde | HMDB | P-Methoxycinnamaldehyde | HMDB | P-Methoxycinnamic aldehyde | HMDB | Para-methoxy cinnamic aldehyde | HMDB | trans-4-Methoxycinnamaldehyde | HMDB | trans-P-Methoxycinnamaldehyde | HMDB | 4-Methoxy-cinnamaldehyde | MeSH | (2E)-3-(4-methoxyphenyl)-2-propenal | biospider | (2E)-3-(4-methoxyphenyl)acrylaldehyde | biospider | 2-Propenal, 3-(4-methoxyphenyl)- | biospider | 2-propenal, 3-(4-methoxyphenyl)-, (2E)- | biospider | 3-(4-Methoxyphenyl)-(2e)-2-propenal | HMDB | 3-(4-Methoxyphenyl)-2-propenal | db_source | 3-(4-methoxyphenyl)acrylaldehyde | biospider | 4-methoxycinnamaldehyde | biospider | Cinnamaldehyde, p-methoxy- | biospider | Cinnamaldehyde, p-methoxy- (8CI) | biospider | FEMA 3567 | db_source | ghl.PD_Mitscher_leg0.403 | biospider | Methoxycinnamaldehyde, p- | biospider | P-methoxy cinnamaldehyde | biospider | p-Methoxycinnamaldehyde | db_source | P-methoxycinnamic aldehyde | biospider | Trans-p-methoxycinnamaldehyde | biospider |
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Predicted Properties | |
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Chemical Formula | C10H10O2 |
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IUPAC name | (2E)-3-(4-methoxyphenyl)prop-2-enal |
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InChI Identifier | InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3/b3-2+ |
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InChI Key | AXCXHFKZHDEKTP-NSCUHMNNSA-N |
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Isomeric SMILES | COC1=CC=C(\C=C\C=O)C=C1 |
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Average Molecular Weight | 162.1852 |
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Monoisotopic Molecular Weight | 162.068079564 |
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Classification |
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Description | Belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamaldehydes |
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Sub Class | Not Available |
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Direct Parent | Cinnamaldehydes |
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Alternative Parents | |
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Substituents | - Cinnamaldehyde
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Alpha,beta-unsaturated aldehyde
- Enal
- Ether
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aldehyde
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 74.06%; H 6.21%; O 19.73% | DFC |
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Melting Point | Mp 58-59° | DFC |
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Boiling Point | Bp15 171° | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-03e9-3900000000-dc04801eb543a1f07abf | 2015-03-01 | View Spectrum | Predicted GC-MS | 3-(4-Methoxyphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01q9-1900000000-4f28e127b93f78c5ce10 | Spectrum | Predicted GC-MS | 3-(4-Methoxyphenyl)-2-propenal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-(4-Methoxyphenyl)-2-propenal, 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, Negative | splash10-03di-0900000000-1d977d90eaae07efb2e1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-d21cc57534719dff36a8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2900000000-832be9ce36fc5d88e52f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-b7d6ddd793a969175f51 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gc0-1900000000-106205308fd790cd2672 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1900000000-81dae6b2bfa2fc3b3304 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-cb9f289edd85f0b217f8 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1900000000-03ed6a2560274a83ef9f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kai-6900000000-fbb7329572f355c4e9c2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-0900000000-78e9accbb5efe4eae069 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01vk-2900000000-91d147a66a74028f4fc0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9400000000-41977852e0343c902801 | 2021-09-22 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 556586 |
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ChEMBL ID | CHEMBL452173 |
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KEGG Compound ID | C10475 |
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Pubchem Compound ID | 641294 |
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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 | HMDB32611 |
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CRC / DFC (Dictionary of Food Compounds) ID | FBV33-U:FCV84-R |
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EAFUS ID | 2208 |
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Dr. Duke ID | P-METHOXYCINNAMALDEHYDE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002757 |
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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 | rw1031801 |
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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 | Descriptor | ID | Definition | Reference |
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herbicide | 24527 | A substance used to destroy plant pests. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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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spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- 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.
| cinnamon |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cherry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vanilla |
- 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). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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