Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:35 UTC |
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Update date | 2019-11-26 02:54:52 UTC |
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Primary ID | FDB000477 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-(3,4-Dimethoxyphenyl)ethanone |
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Description | 1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products. |
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CAS Number | 1131-62-0 |
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Structure | |
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Synonyms | Synonym | Source |
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3',4'-Dimethoxyacetophenone | ChEBI | 3,4-Dimethoxyphenyl methyl ketone | ChEBI | 3,4-Dimethoxyphenylacetal | ChEBI | 1-(3,4-Dimethoxyphenyl)ethan-1-one | biospider | 1-(3,4-Dimethoxyphenyl)ethanone, 9CI | db_source | 3,4-Dimethoxyacetophenone | biospider | 3',4'-Dimethoxyacetophenone, 8CI | db_source | 4'-Hydroxy-3'-methoxyacetophenone, methyl ether | biospider | Acetophenone, 3',4'-dimethoxy- | biospider | Acetophenone, 3',4'-dimethoxy- (8CI) | biospider | Acetoveratrone | db_source | Ethanone, 1-(3,4-dimethoxyphenyl)- | biospider | Methyl 3,4-dimethoxyphenyl ketone | biospider |
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Predicted Properties | |
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Chemical Formula | C10H12O3 |
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IUPAC name | 1-(3,4-dimethoxyphenyl)ethan-1-one |
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InChI Identifier | InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 |
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InChI Key | IQZLUWLMQNGTIW-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(C=C1)C(C)=O |
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Average Molecular Weight | 180.2005 |
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Monoisotopic Molecular Weight | 180.07864425 |
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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
- O-dimethoxybenzene
- Dimethoxybenzene
- Acetophenone
- Phenoxy compound
- Methoxybenzene
- Aryl alkyl ketone
- Anisole
- Phenol ether
- Benzoyl
- 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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Ontology |
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Ontology | No ontology term |
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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 66.65%; H 6.71%; O 26.64% | DFC |
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Melting Point | Mp 51° | DFC |
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Boiling Point | Bp12.5 205-207° (lit. gives a pressure range) | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-014i-5900000000-71a0fd61a5ce6a194c69 | 2015-03-01 | View 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 | splash10-001i-0900000000-f5472299ed31600d1887 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-9485d55da7e0d1ae6eb0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lz9-4900000000-48fa21715d3b0f8b6724 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-8a5133cae8936e92c51e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-56e18dadfe6268400deb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-8900000000-fe763302a861055bffdb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001l-3900000000-0e136923447d6c4bae0d | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-4900000000-d18f279e1982d181af11 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9400000000-3569c5798f573f094543 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-c390409f1ca3951bb075 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-0900000000-f40efeca15dd532cc21a | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9700000000-7059250c1d2adb94be0f | 2021-10-21 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 14328 |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | BJQ72-S:BCT59-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | 3,4-DIMETHOXY-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 | Not Available |
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GoodScent ID | rw1042571 |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- 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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