Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:33 UTC |
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Update date | 2015-07-20 21:49:00 UTC |
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Primary ID | FDB002870 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-(4-Methoxyphenyl)-1-penten-3-one |
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Description | 1-(4-Methoxyphenyl)-1-penten-3-one belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-(4-Methoxyphenyl)-1-penten-3-one is a sweet, almond, and anisic tasting compound. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-1-penten-3-one. |
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CAS Number | 104-27-8 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(P-Methoxyphenyl)-1-penten-3-one | HMDB | Ethone | HMDB | Ethyl P-methoxystyryl ketone | HMDB | FEMA 2673 | HMDB | 1-(4-Methoxyphenyl)-1-penten-3-one | db_source | 1-Penten-3-one, 1-(4-methoxyphenyl)- | biospider | 1-Penten-3-one, 1-(p-methoxyphenyl)- | biospider | Ethyl p-methoxystyryl ketone | db_source |
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Predicted Properties | |
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Chemical Formula | C12H14O2 |
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IUPAC name | (1E)-1-(4-methoxyphenyl)pent-1-en-3-one |
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InChI Identifier | InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+ |
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InChI Key | SLDQOBRACOQXGE-QPJJXVBHSA-N |
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Isomeric SMILES | CCC(=O)\C=C\C1=CC=C(OC)C=C1 |
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Average Molecular Weight | 190.2384 |
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Monoisotopic Molecular Weight | 190.099379692 |
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Classification |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Styrene
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Enone
- Acryloyl-group
- Alpha,beta-unsaturated ketone
- Ketone
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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 | Biological location: Source: |
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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 | Solid | |
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Physical Description | Not Available | |
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Mass Composition | C 75.76%; H 7.42%; O 16.82% | DFC |
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Melting Point | Mp 61.3-61.9° | DFC |
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Boiling Point | Bp12 278° | 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 | Not Available | |
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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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GC-MS | 1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrum | splash10-03di-3900000000-9e477ebf4e87fe2634e2 | Spectrum | GC-MS | 1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, GC-MS Spectrum | splash10-03di-3900000000-9e477ebf4e87fe2634e2 | Spectrum | Predicted GC-MS | 1-(4-Methoxyphenyl)-1-penten-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-003r-3900000000-c827736b9453aed65b96 | Spectrum | Predicted GC-MS | 1-(4-Methoxyphenyl)-1-penten-3-one, 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 | splash10-0006-0900000000-9927593fee9f077a8182 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-007o-4900000000-138f6917d9b7515c53eb | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9400000000-9c8def79e07c5b6727a5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-82fd1756b7adc842da6f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-6daba471ee49fa46ecd9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06dj-3900000000-e807f7025e9927478183 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-bf8db6044c7b8a50701c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-015i-1900000000-4945cca883e438527545 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-6900000000-d9deea4a22dd7bc4df89 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0900000000-b84cf3b03335a0860280 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-3900000000-c8c3180f127eba20e427 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9500000000-0fdd00bfa34220d3911f | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4707135 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5803450 |
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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 | HMDB30905 |
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CRC / DFC (Dictionary of Food Compounds) ID | COL40-C:COL62-K |
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EAFUS ID | 2218 |
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Dr. Duke ID | Not Available |
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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 | rw1031951 |
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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 | Not Available |
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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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dry |
- 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.
| powdery |
- 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.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| heliotrope |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| almond |
- 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.
| vanilla |
- 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 | |
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