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 18:05:53 UTC |
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Update Date | 2023-02-21 17:23:18 UTC |
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HMDB ID | HMDB0033382 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Methylphenyl)propanal |
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Description | 2-(4-Methylphenyl)propanal, also known as 4-methylhydratropaldehyde or 2-(p-tolyl)propionic aldehyde, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(4-Methylphenyl)propanal. |
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Structure | InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3 |
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Synonyms | Value | Source |
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2-(p-Tolyl)propionic aldehyde | MeSH | 4-Methylhydratropaldehyde | MeSH | p-Methylhydratropaldehyde | MeSH | Para-methylhydratropaldehyde | MeSH | 2-P-Tolylpropionaldehyde | HMDB | a,4-Dimethylbenzeneacetaldehyde, 9ci | HMDB | FEMA 3078 | HMDB | P-Methylhydratropaldehyde, 8ci | HMDB | P-Methylhydratropic aldehyde | HMDB |
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Chemical Formula | C10H12O |
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Average Molecular Weight | 148.2017 |
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Monoisotopic Molecular Weight | 148.088815006 |
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IUPAC Name | 2-(4-methylphenyl)propanal |
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Traditional Name | 4-methylhydratropaldehyde |
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CAS Registry Number | 99-72-9 |
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SMILES | CC(C=O)C1=CC=C(C)C=C1 |
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InChI Identifier | InChI=1S/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3 |
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InChI Key | JTZWVKUZBNHSSW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylacetaldehyde
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- 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 | |
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Role | |
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Physical Properties |
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State | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - 2-(4-Methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-5900000000-664196b6c1bcb676620a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methylphenyl)propanal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methylphenyl)propanal 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 - 2-(4-Methylphenyl)propanal 10V, Positive-QTOF | splash10-0002-0900000000-affece28c82f586ef14c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Positive-QTOF | splash10-0002-3900000000-7bb246c7a41de235066b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Positive-QTOF | splash10-0gbc-9600000000-c42e68e64a78ebf5eb7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Negative-QTOF | splash10-0002-0900000000-2bb35b33f32247612c8f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Negative-QTOF | splash10-0002-1900000000-f00a38c3cd6788dbcd52 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Negative-QTOF | splash10-052f-9300000000-15c53d429ac9bffa8bce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Negative-QTOF | splash10-014i-3900000000-b506efb8c8107c1c7384 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Negative-QTOF | splash10-014l-6900000000-5c1ad9f47ec60ed7e9e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Negative-QTOF | splash10-0006-9500000000-4d9c87cd9473c0ae0eee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 10V, Positive-QTOF | splash10-00lu-2900000000-e77db9b4d9b88019c6e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 20V, Positive-QTOF | splash10-00kf-9700000000-03242dc935430b6cf5db | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)propanal 40V, Positive-QTOF | splash10-00mo-9300000000-49e5eded5142d0975e99 | 2021-09-25 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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