Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:26 UTC |
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Update date | 2019-11-26 03:00:17 UTC |
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Primary ID | FDB004883 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | trans-2-Methoxycinnamaldehyde |
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Description | Cassiastearoptene, also known as 2-methoxy cinnamaldehyde, is a member of the class of compounds known as cinnamaldehydes. Cinnamaldehydes are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. Cassiastearoptene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cassiastearoptene is a sweet, cassia, and cinnamon tasting compound found in ceylon cinnamon, chinese cinnamon, herbs and spices, and sweet basil, which makes cassiastearoptene a potential biomarker for the consumption of these food products. |
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CAS Number | 1504-74-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Methoxy cinnamaldehyde | HMDB | 2-Methoxycinnamaldehyde | HMDB | Ortho-methoxycinnamaldehyde | HMDB | (2E)-3-(2-Methoxyphenyl)-2-propenal | HMDB | (2E)-3-(2-Methoxyphenyl)acrylaldehyde | HMDB | 2'-Methoxycinnamaldehyde | HMDB | 2-Methoxycinnamic aldehyde | HMDB | 3-(2-Methoxyphenyl)-(2E)-2-propenal | HMDB | 3-(2-Methoxyphenyl)-2-propenal | HMDB | 3-O-Methoxyphenyl-2-propenal | HMDB | beta -(O-Methoxyphenyl)acrolein | HMDB | beta-(O-Methoxyphenyl)acrolein | HMDB | beta-O-Methoxyphenyl acrolein | HMDB | FEMA 3181 | HMDB | O-Methoxy cinnamaldehyde | HMDB | O-Methoxy-cinnamaldehyde | HMDB | O-Methoxycinnamaldehyde | HMDB | O-Methoxycinnamic aldehyde | HMDB | O-Methoxycinnamicaldehyde crystals | HMDB | Ortho methoxy cinnamic aldehyde | HMDB |
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Predicted Properties | |
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Chemical Formula | C10H10O2 |
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IUPAC name | (2E)-3-(2-methoxyphenyl)prop-2-enal |
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InChI Identifier | InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ |
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InChI Key | KKVZAVRSVHUSPL-GQCTYLIASA-N |
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Isomeric SMILES | COC1=CC=CC=C1\C=C\C=O |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | Not Available | |
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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 | trans-2-Methoxycinnamaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01qa-1900000000-8508eb6248a8f57ca01c | Spectrum | Predicted GC-MS | trans-2-Methoxycinnamaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-2-Methoxycinnamaldehyde, 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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MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-3900000000-52506ece250029d5351c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9700000000-d250975ccdf4238f30ae | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4l-9700000000-35b2c091a6214765b9a1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-40b400385380895e9d13 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-004l-9000000000-a36b2304fe64c734586c | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-0ar3-9300000000-97049c544a4c49449493 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0900000000-fc5a3f4a1d664a5a131f | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3900000000-8b301d0d5e802f2c13a3 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zgi-9700000000-3f05ecf47d74a4b99952 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-39bb9ef0bbee6b971091 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-5cb79e9a7a2a7bbf1470 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kg-8900000000-37625feea23b55a3eee8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dr-0900000000-dcc34ee6fa987387a4ce | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01b9-1900000000-25ce2e92f6e3823af30b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00pi-9500000000-79915ca1035f83f9f1ba | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-0900000000-1cf86287825bd1776a14 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0gc0-1900000000-22443fcca92dd5d8e5fe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-3900000000-5e825c9d81fed519af99 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | TRANS-2-METHOXY-CINNAMALDEHYDE |
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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 | Not Available |
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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 | Not Available |
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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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