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 | 2020-09-17 15:35:38 UTC |
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Primary ID | FDB010549 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4'-Methylacetophenone |
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Description | 4-Methylacetophenone, 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. 4-methylacetophenone is a colorless clear liquid. It is a cumin-like, sweet, vanilla, cream tasting compound and it smells like hawthorn and acacia. It has been detected, but not quantified in several different foods, such as citrus, garden tomato, milk and milk products, pepper (Capsicum frutescens), celery stalks, green vegetables, and herbs and spices. |
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CAS Number | 122-00-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-P-Tolylethanone | ChEMBL, HMDB | (4-Methylphenyl) methyl ketone | HMDB | (4-Methylphenyl)ethanone | HMDB | 1-(4-Methylphenyl)-ethanone | HMDB | 1-(4-Methylphenyl)ethanone | HMDB | 1-(4-Methylphenyl)ethanone, 9ci | HMDB | 1-Acetyl-4-methylbenzene | HMDB | 1-Methyl-4-acetylbenzene | HMDB | 4'-Methyl-acetophenone | HMDB | 4-Acetyltoluene | HMDB | 4-Methylacetophenone | HMDB | 4-Methylphenyl methyl ketone | HMDB | Esberiven | HMDB | FEMA 2677 | HMDB | Melilot | HMDB | Melilotal | HMDB | Methyl P-tolyl ketone | HMDB | Nchem.328-comp4a | HMDB | P-Acetotoluene | HMDB | P-Acetyltoluene | HMDB | P-Methyl acetophenone | HMDB | P-Methylacetophenone | HMDB | P-Tolyl methyl ketone | HMDB | Para-methyl-acetophenone | HMDB | Sweet clover | HMDB | Yellow melilot | HMDB | Yellow sweet clover | HMDB | 1-(4-Methylphenyl)ethanone, 9CI | db_source | 1-p-Tolylethanone | biospider | Acetophenone, 4'-methyl- | biospider | Ethanone, 1-(4-methylphenyl)- | biospider | Methyl p-tolyl ketone | db_source | nchem.328-comp4a | biospider | P-acetotoluene | biospider | p-Acetyltoluene | db_source | P-methyl acetophenone | biospider | P-methylacetophenone | biospider | Tolyl methyl ketone, p- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H10O |
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IUPAC name | 1-(4-methylphenyl)ethan-1-one |
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InChI Identifier | InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3 |
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InChI Key | GNKZMNRKLCTJAY-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC=C(C)C=C1 |
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Average Molecular Weight | 134.1751 |
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Monoisotopic Molecular Weight | 134.073164942 |
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Classification |
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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
- Aryl alkyl ketone
- Benzoyl
- Toluene
- 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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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 80.56%; H 7.51%; O 11.92% | DFC |
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Melting Point | Mp 28° | DFC |
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Boiling Point | Bp11 112.5° | DFC |
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Experimental Water Solubility | 0.372 mg/mL at 15 oC | BEILSTEIN |
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Experimental logP | 2.10 | HANSCH,C ET AL. (1995) |
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Experimental pKa | pKa1 -5.47 (H2SO4 aq.) | DFC |
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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 | d204 1.01 | DFC |
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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) | splash10-014l-9600000000-7ad10c5893127ecbd0bf | 2015-03-01 | View Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-9600000000-a92d1697dd1d26696edf | Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-9600000000-85f57b491dbb01accb9b | Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-7900000000-8e83cde453c9bb1a2691 | Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-9600000000-a92d1697dd1d26696edf | Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-9600000000-85f57b491dbb01accb9b | Spectrum | GC-MS | 4'-Methylacetophenone, non-derivatized, GC-MS Spectrum | splash10-014l-7900000000-8e83cde453c9bb1a2691 | Spectrum | Predicted GC-MS | 4'-Methylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00l6-9700000000-5970dda8f25ef4c8f31e | Spectrum | Predicted GC-MS | 4'-Methylacetophenone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4'-Methylacetophenone, 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 - Orbitrap 4V, positive | splash10-000i-0900000000-1aa44c77adb1c809c577 | 2020-07-22 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Orbitrap 5V, positive | splash10-000i-1900000000-6b0914df8569f3576ee0 | 2020-07-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-1422d7d0db615591b4d4 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-1900000000-490f8c6ed3c0d0849d96 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9800000000-2659743858f670101339 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-593df1ecfcd3700ce493 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2900000000-00dfb8ca8306f0c1a037 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9700000000-7db79e008a5eb79ef30b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9200000000-002c5b3fb35a6f57368b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-f549cd677b7d578ef47f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-81137915bfbac8ba3b6d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-4900000000-180c29256082b8f31f24 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-9500000000-4409dc2db308cd28305c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9200000000-431a0c78239b1c95c31d | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 8186 |
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ChEMBL ID | CHEMBL271871 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8500 |
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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 | HMDB32608 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCS87-F:FCS87-F |
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EAFUS ID | 2228 |
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Dr. Duke ID | P-METHYL-ACETOPHENONE |
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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 | 122-00-9 |
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GoodScent ID | rw1008191 |
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SuperScent ID | 8500 |
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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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flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | 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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bitter almond |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| hawthorne |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| hawthorn |
- 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.
| mimosa |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| coumarin |
- 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.
| acetophenone |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitteralmond |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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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