Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:58 UTC |
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Update date | 2019-11-26 03:09:16 UTC |
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Primary ID | FDB013903 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Phenyl-1,2-propanedione |
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Description | 1-Phenyl-1,2-propanedione, also known as acetyl benzoyl or phenyl methyl diketone, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Phenyl-1,2-propanedione is a buttery, honey, and pepper tasting compound. 1-Phenyl-1,2-propanedione has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 1-phenyl-1,2-propanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Phenyl-1,2-propanedione. |
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CAS Number | 579-07-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H8O2 |
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IUPAC name | 1-phenylpropane-1,2-dione |
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InChI Identifier | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 |
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InChI Key | BVQVLAIMHVDZEL-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C(=O)C1=CC=CC=C1 |
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Average Molecular Weight | 148.1586 |
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Monoisotopic Molecular Weight | 148.0524295 |
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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
- Aryl ketone
- Benzoyl
- Alpha-diketone
- Ketone
- 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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: 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 | 1-Phenyl-1,2-propanedione, non-derivatized, GC-MS Spectrum | splash10-0a6r-9500000000-0ad1ba839fdf36b66932 | Spectrum | GC-MS | 1-Phenyl-1,2-propanedione, non-derivatized, GC-MS Spectrum | splash10-0a6r-9500000000-0ad1ba839fdf36b66932 | Spectrum | Predicted GC-MS | 1-Phenyl-1,2-propanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-1900000000-0995a26dda9c3bc5dbec | Spectrum | Predicted GC-MS | 1-Phenyl-1,2-propanedione, 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 | splash10-000t-0900000000-23a8b7ff76e850b79b3e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-0900000000-fb650b96ad441c16bed7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc0-6900000000-6693984118df075408bc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-02e11fb73ce9229aee3c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-0900000000-11eb6ccaabf1484aba79 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zi0-2900000000-2ba7d36b3c9387c11907 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-9c4104ddeb2be69ca7cb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-3900000000-978783f78075cb704283 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9100000000-d4f8904f7ef35220495f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-f55a05e2292ed812db8a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056s-6900000000-d8f40443c310f8ed55fa | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9100000000-e37b1d1d767deab85b70 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10885 |
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ChEMBL ID | CHEMBL192258 |
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KEGG Compound ID | C17268 |
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Pubchem Compound ID | 11363 |
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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 | HMDB35243 |
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CRC / DFC (Dictionary of Food Compounds) ID | JJS08-X:JJS08-X |
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EAFUS ID | 3013 |
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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 | rw1035591 |
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SuperScent ID | 11363 |
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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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