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 17:48:05 UTC |
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Update Date | 2023-02-21 17:21:39 UTC |
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HMDB ID | HMDB0032140 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2',4'-Dimethylacetophenone |
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Description | 2',4'-Dimethylacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2',4'-Dimethylacetophenone is a sweet, floral, and mimosa tasting compound. 2',4'-Dimethylacetophenone has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2',4'-dimethylacetophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',4'-Dimethylacetophenone. |
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Structure | InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 |
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Synonyms | Value | Source |
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(2,4-Dimethylphenyl)ethanone | HMDB | 1-(2,4-Dimethylphenyl)-ethanone | HMDB | 1-(2,4-Dimethylphenyl)ethanone | HMDB | 1-(2,4-Dimethylphenyl)ethanone, 9ci | HMDB | 2', 4'-Dimethylacetophenone | HMDB | 2',4'-Dimethyl-acetophenone | HMDB | 2,4-Dimethylacetophenone | HMDB | 4-Acetyl-m-xylene | HMDB | Acetophenone, 2',4'-dimethyl- (8ci) | HMDB | Acetyl-m-xylene | HMDB | FEMA 2387 | HMDB | Methyl 2,4-dimethylphenyl ketone | 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 | 1-(2,4-dimethylphenyl)ethan-1-one |
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Traditional Name | 1-(2,4-dimethylphenyl)ethanone |
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CAS Registry Number | 89-74-7 |
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SMILES | CC(=O)C1=C(C)C=C(C)C=C1 |
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InChI Identifier | InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)8(2)6-7/h4-6H,1-3H3 |
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InChI Key | HSDSKVWQTONQBJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Acetophenone
- M-xylene
- Xylene
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2',4'-Dimethylacetophenone EI-B (Non-derivatized) | splash10-001i-4900000000-23b7ac8b5ecc4ad91bf0 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2',4'-Dimethylacetophenone EI-B (Non-derivatized) | splash10-001i-4900000000-23b7ac8b5ecc4ad91bf0 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',4'-Dimethylacetophenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-053r-3900000000-1661623e388300138f0a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',4'-Dimethylacetophenone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2',4'-Dimethylacetophenone 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'-Dimethylacetophenone 10V, Positive-QTOF | splash10-0002-0900000000-a43104154f2e364a294f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 20V, Positive-QTOF | splash10-0002-0900000000-519b76949a57f1bd87b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 40V, Positive-QTOF | splash10-001i-6900000000-b205359814e6f2480c5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 10V, Negative-QTOF | splash10-0002-0900000000-4ea478923116ddeece1f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 20V, Negative-QTOF | splash10-0002-0900000000-05b0228d60f2dfc90586 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 40V, Negative-QTOF | splash10-0a59-4900000000-b980bf51c788668d5c29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 10V, Positive-QTOF | splash10-000x-7900000000-2132e95863fbbcd6e976 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 20V, Positive-QTOF | splash10-0006-9200000000-057f24ee539b297305b1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 40V, Positive-QTOF | splash10-0006-9200000000-a77f6310f45aa42fa8a9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 10V, Negative-QTOF | splash10-052b-0900000000-16ffb2f3b15488897639 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 20V, Negative-QTOF | splash10-052b-0900000000-64a53bbabfac9376b027 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2',4'-Dimethylacetophenone 40V, Negative-QTOF | splash10-0a6r-2900000000-bf00a0c309a1c7609256 | 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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