| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:57 UTC |
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| Update date | 2019-11-26 03:02:12 UTC |
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| Primary ID | FDB008172 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Methyl-2,3-pentanedione |
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| Description | 4-Methyl-2,3-pentanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. 4-Methyl-2,3-pentanedione is a sweet, buttery, and creamy tasting compound. 4-Methyl-2,3-pentanedione has been detected, but not quantified in, several different foods, such as alcoholic beverages, crustaceans, cereals and cereal products, coffee and coffee products, and robusta coffees (Coffea canephora). This could make 4-methyl-2,3-pentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2,3-pentanedione. |
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| CAS Number | 7493-58-5 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H10O2 |
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| IUPAC name | 4-methylpentane-2,3-dione |
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| InChI Identifier | InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3 |
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| InChI Key | JENYBWHRLYZSSZ-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(=O)C(C)=O |
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| Average Molecular Weight | 114.1424 |
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| Monoisotopic Molecular Weight | 114.068079564 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. |
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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 | Alpha-diketones |
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| Alternative Parents | |
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| Substituents | - Alpha-diketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | Industrial application: |
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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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| Predicted GC-MS | 4-Methyl-2,3-pentanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9000000000-b21a4e12c58b6f8ac5a7 | Spectrum | | Predicted GC-MS | 4-Methyl-2,3-pentanedione, 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-7900000000-4d811288639a4663c68c | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-9300000000-6cf30ee1a60b9db8138f | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-ccd5020cf0ced601e047 | 2015-04-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-f264a18a51fea16e2340 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03k9-9600000000-9589249a8dbc7f024bdd | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0592-9000000000-038352b502a4b747cd94 | 2015-04-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03k9-5900000000-2b1aabc8363d31921a6b | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9500000000-e58445c28e31b3794b6a | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-642e748e087dd9cbc737 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0007-9000000000-2646799b30311fc48506 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-8839be08eaab3d9c71ce | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-868a9e3d55bae3edaf55 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 22540 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 24115 |
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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 | HMDB31559 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DDD66-M:DDD66-M |
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| EAFUS ID | 2438 |
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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 | rw1032821 |
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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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| 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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