Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:46 UTC |
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Update date | 2019-11-26 03:05:16 UTC |
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Primary ID | FDB011682 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-(4-Methoxyphenyl)-2-butanone |
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Description | 4-(4-Methoxyphenyl)-2-butanone belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 4-(4-Methoxyphenyl)-2-butanone is a sweet, absolute, and cassie tasting compound. 4-(4-Methoxyphenyl)-2-butanone has been detected, but not quantified in, herbs and spices. This could make 4-(4-methoxyphenyl)-2-butanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Methoxyphenyl)-2-butanone. |
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CAS Number | 104-20-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H14O2 |
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IUPAC name | 4-(4-methoxyphenyl)butan-2-one |
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InChI Identifier | InChI=1S/C11H14O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h5-8H,3-4H2,1-2H3 |
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InChI Key | PCBSXBYCASFXTM-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC=C(CCC(C)=O)C=C1 |
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Average Molecular Weight | 178.2277 |
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Monoisotopic Molecular Weight | 178.099379692 |
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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
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- 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 |
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Physico-Chemical Properties - Experimental | |
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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 | 4-(4-Methoxyphenyl)-2-butanone, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-47c1f7655edcdfde74c6 | Spectrum | GC-MS | 4-(4-Methoxyphenyl)-2-butanone, non-derivatized, GC-MS Spectrum | splash10-00di-5900000000-47c1f7655edcdfde74c6 | Spectrum | Predicted GC-MS | 4-(4-Methoxyphenyl)-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-6900000000-0e464820da0a2ad34901 | Spectrum | Predicted GC-MS | 4-(4-Methoxyphenyl)-2-butanone, 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 | splash10-01t9-0900000000-fb91b7380eab0d1d46a2 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03fr-1900000000-53bdf5e2726d42023c00 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-6900000000-2f1b90d54a890adbde3b | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-34a11443c7a4f32f0c7e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-a92a2296d3fc1aa5cfa6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fu-2900000000-371a092e4c9f26dbbfe9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-9500000000-a3cdd66b758aa32c8a75 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9400000000-21f8cbe8cf90bad50c86 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ar3-8900000000-0a3dcd3ac26dba1e0142 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-024i-0900000000-faef2f5115e472c8ef2e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0229-3900000000-3f15e84d9f9733e6c2a2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9800000000-32e1d913fad7e645cd5e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 54968 |
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ChEMBL ID | CHEMBL3184371 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61007 |
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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 | HMDB33597 |
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CRC / DFC (Dictionary of Food Compounds) ID | GZX39-H:GXZ62-F |
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EAFUS ID | 2217 |
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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 | rw1021651 |
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SuperScent ID | 61007 |
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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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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 | |
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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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