Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:21 UTC |
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Update date | 2019-11-26 03:04:13 UTC |
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Primary ID | FDB010873 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-(4-Methoxyphenyl)-2-propanone |
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Description | 1-(4-Methoxyphenyl)-2-propanone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. 1-(4-Methoxyphenyl)-2-propanone is found, on average, in the highest concentration within anises (Pimpinella anisum). 1-(4-Methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-propanone. |
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CAS Number | 122-84-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(4-Methoxyphenyl)acetone | ChEMBL, HMDB | (P-Methoxyphenyl)-2-propanone | HMDB | 1-(P-Anisyl)-2-propanone | HMDB | 1-(P-Methoxyphenyl)-2-propanone | HMDB | 4'-Methoxyphenyl-2-propanone | HMDB | 4-Methoxybenzyl methyl ketone | HMDB | 4-Methoxyphenoxyacetone | HMDB | 4-Methoxyphenylacetone | HMDB | Anisketone | HMDB | Anisyl ketone | HMDB | Anisyl methyl ketone | HMDB | Anisylacetone? | HMDB | FEMA 2674 | HMDB | P-Acetonylanisole | HMDB | P-Methoxybenzyl methyl ketone | HMDB | P-Methoxyphenylacetone | HMDB | (p-Methoxyphenyl)-2-propanone | biospider | 1-(4-Methoxyphenyl)-2-propanone | db_source | 1-(p-Anisyl)-2-propanone | biospider | 1-(p-Methoxyphenyl)-2-propanone | biospider | 2-Propanone, (p-methoxyphenyl)- | biospider | 2-Propanone, 1-(4-methoxyphenyl)- | biospider | 2-Propanone, 1-(p-methoxyphenyl)- | biospider | p-Acetonylanisole | biospider | p-Methoxybenzyl methyl ketone | biospider | p-Methoxyphenylacetone | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O2 |
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IUPAC name | 1-(4-methoxyphenyl)propan-2-one |
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InChI Identifier | InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
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InChI Key | WFWKNGZODAOLEO-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(CC(C)=O)C=C1 |
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Average Molecular Weight | 164.2011 |
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Monoisotopic Molecular Weight | 164.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Alkyl aryl ether
- Ketone
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Biological role: |
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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 73.15%; H 7.37%; O 19.49% | DFC |
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Melting Point | Mp 46° | DFC |
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Boiling Point | Bp12 136-138° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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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 | d184 1.07 | DFC |
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Refractive Index | n20D 1.5253 | DFC |
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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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GC-MS | 1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-19395666ea4a7facf293 | Spectrum | GC-MS | 1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-44778fdb56d419362f0b | Spectrum | GC-MS | 1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrum | splash10-00di-4900000000-19395666ea4a7facf293 | Spectrum | GC-MS | 1-(4-Methoxyphenyl)-2-propanone, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-44778fdb56d419362f0b | Spectrum | Predicted GC-MS | 1-(4-Methoxyphenyl)-2-propanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9800000000-2d12abd5e7d647020c7a | Spectrum | Predicted GC-MS | 1-(4-Methoxyphenyl)-2-propanone, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-0900000000-84e15041ea5d7e701c3b | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0900000000-d805085c618e330cc26b | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014m-3900000000-01602a888dae5edd57d3 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-ad761c8660e75da8bcc9 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-ef34c269fe492fbdd01e | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-2900000000-20f8d2a119641f8e6f12 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00xr-0900000000-ac8aefbba6143fc77a71 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dm-4900000000-46b49a572af7a0234c21 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9300000000-1295651572f4022f4108 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03kc-4900000000-42dbfb5d4d9cace8b980 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0596-5900000000-d9bf913c323d4d0f60ef | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-66e26f8f0fa944690912 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21105938 |
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ChEMBL ID | CHEMBL473366 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 31231 |
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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 | HMDB32891 |
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CRC / DFC (Dictionary of Food Compounds) ID | HBC01-O:FRL13-Y |
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EAFUS ID | 3172 |
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Dr. Duke ID | P-METHOXYPHENYLACETONE|ANISIC-KETONE|ANISKETONE|ANISYL KETONE |
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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 | Not Available |
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GoodScent ID | rw1005711 |
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SuperScent ID | Not Available |
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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 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| anisic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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