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Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:31:43 UTC |
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Update Date | 2023-02-21 17:18:55 UTC |
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HMDB ID | HMDB0029640 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-(4-Methylphenyl)-2-propenal |
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Description | 3-(4-Methylphenyl)-2-propenal 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-Methylphenyl)-2-propenal is a cinnamon and spicy tasting compound. Based on a literature review very few articles have been published on 3-(4-Methylphenyl)-2-propenal. |
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Structure | InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+ |
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Synonyms | Value | Source |
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(2E)-3-(4-Methylphenyl)-2-propenal | HMDB | 3-(P-Methylphenyl)propenal | HMDB | 3-P-Tolylacrolein | HMDB | 3-P-Tolylacrylaldehyde | HMDB | 3-P-Tolylprop-2-enal | HMDB | 3-P-Tolylpropenal | HMDB | 4-Methylcinnamaldehyde | HMDB | FEMA 3640 | HMDB | P-Methyl-cinnamaldehyde | HMDB | P-Methylcinnamaldehyde | HMDB | P-Methylcinnamaldehyde, 8ci | HMDB |
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Chemical Formula | C10H10O |
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Average Molecular Weight | 146.1858 |
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Monoisotopic Molecular Weight | 146.073164942 |
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IUPAC Name | (2E)-3-(4-methylphenyl)prop-2-enal |
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Traditional Name | (2E)-3-(4-methylphenyl)prop-2-enal |
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CAS Registry Number | 1504-75-2 |
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SMILES | CC1=CC=C(\C=C\C=O)C=C1 |
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InChI Identifier | InChI=1S/C10H10O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-8H,1H3/b3-2+ |
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InChI Key | DKOUYOVAEBQFHU-NSCUHMNNSA-N |
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Chemical Taxonomy |
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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
- Styrene
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Enal
- Alpha,beta-unsaturated 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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Methylphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kb-1900000000-95203e9b3d8d9b2c1a88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Methylphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(4-Methylphenyl)-2-propenal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Positive-QTOF | splash10-0002-0900000000-e177f14a0bed69afa254 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Positive-QTOF | splash10-002b-1900000000-a5b23f58a50f41900c2d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Positive-QTOF | splash10-0ar0-9800000000-ab421492b93814c7d2d1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Negative-QTOF | splash10-0002-0900000000-df53ea1d98a797d323e1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Negative-QTOF | splash10-0002-0900000000-5c11869d6648f7ddfaaf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Negative-QTOF | splash10-002f-6900000000-fd8579805633950a42e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Positive-QTOF | splash10-0002-0900000000-e0368a38b17bf4fe1fb5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Positive-QTOF | splash10-00or-5900000000-e3ff46938c73e02ec762 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Positive-QTOF | splash10-004i-9500000000-8410270b776cce957f63 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 10V, Negative-QTOF | splash10-014i-0900000000-6f02d30135a562271682 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 20V, Negative-QTOF | splash10-014i-2900000000-deaf05383a2c333e5c03 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)-2-propenal 40V, Negative-QTOF | splash10-014i-3900000000-fa7191dd62aaedc309a1 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB000810 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4522224 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 5371802 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1032331 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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