Record Information |
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Version | 1.0 |
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Created at | 2012-09-11 17:50:33 UTC |
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Updated at | 2024-04-19 10:01:55 UTC |
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NP-MRD ID | NP0000698 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4'-Methoxyacetophenone |
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Description | 4'-Methoxyacetophenone is found in alcoholic beverages. 4'-Methoxyacetophenone is a trace constituent of oil of Piper longum (long pepper). 4'-Methoxyacetophenone is present in cranberry (Vaccinium oxycoccus) and other fruits, tomato, anise (Pimpinella anisum), grilled and roasted beef and sherry. 4'-Methoxyacetophenone is a flavouring ingredient and adjuvant; useful in vanilla, nut, tobacco and butter flavour. |
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Structure | |
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Synonyms | Value | Source |
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4-Acetylanisole | ChEBI | 4-Methoxyphenyl methyl ketone | ChEBI | Acetanisole | ChEBI | 1-(4-Methoxyphenyl)ethanone | HMDB | 1-(4-Methoxyphenyl)-ethanone | HMDB | 4'-Methoxy-acetophenone | HMDB | 4-Methoxy-acetophenone | HMDB | 4-Methoxyacetophenone | HMDB | FEMA 2005 | HMDB | Linarodin | HMDB | p-Acetylanisole | HMDB | p-Methoxyacetophenone | HMDB | p-Metoxyacetophenone | HMDB | Para-methoxyacetophenone | HMDB |
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Chemical Formula | C9H10O2 |
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Average Mass | 150.1745 Da |
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Monoisotopic Mass | 150.06808 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | 100-06-1 |
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SMILES | Not Available |
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InChI Identifier | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
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InChI Key | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-12-21 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-12-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-12-21 | View Spectrum | 1D NMR | [13C, ] NMR Spectrum (2D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-12-21 | View Spectrum | 1D NMR | [1H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-12-21 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Phenol ether
- Benzoyl
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Ether
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 38 - 39 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 1.74 | Not Available |
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Predicted Properties | Not Available |
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General References | - Gul HI, Kucukoglu K, Yamali C, Bilginer S, Yuca H, Ozturk I, Taslimi P, Gulcin I, Supuran CT: Synthesis of 4-(2-substituted hydrazinyl)benzenesulfonamides and their carbonic anhydrase inhibitory effects. J Enzyme Inhib Med Chem. 2016 Aug;31(4):568-73. doi: 10.3109/14756366.2015.1047359. Epub 2015 Jun 5. [PubMed:26044365 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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