Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:29 UTC |
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Update date | 2018-05-28 23:29:36 UTC |
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Primary ID | FDB011130 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dehydroacetic acid |
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Description | 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one is an odorless tasting compound. Based on a literature review very few articles have been published on 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one. |
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CAS Number | 771-03-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Dehydracetic acid | HMDB | Dehydroacetic acid | HMDB | Methylacetopyronone | HMDB | DHAS | MeSH, HMDB | Dehydroacetic acid, potassium ion (1-) | MeSH, HMDB | Dehydroacetic acid, sodium ion (1-) | MeSH, HMDB | Dehydroacetic acid, zinc ion (1-) | MeSH, HMDB | Dehydroacetic acid ion (1-) | MeSH, HMDB | DHA-S | MeSH, HMDB | Dehydroacetic acid, sodium monohydrate ion (1-) | MeSH, HMDB | Dihydroxyacetone sulfate | MeSH, HMDB | Sodium dehydroacetate | MeSH, HMDB | Dehydroacetate | Generator | 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one | db_source |
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Predicted Properties | |
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Chemical Formula | C8H8O4 |
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IUPAC name | 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one |
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InChI Identifier | InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3 |
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InChI Key | PKLPQOJFHFGVBS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=C(O)C=C(C)OC1=O |
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Average Molecular Weight | 168.1467 |
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Monoisotopic Molecular Weight | 168.042258744 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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 | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Pyranone
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 - 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 57.14%; H 4.80%; O 38.06% | DFC |
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Melting Point | Mp 109° | DFC |
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Boiling Point | Bp5 132-133° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa 5.12 (25°) | DFC |
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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 | 308 () (MeOH) (Berdy) | DFC |
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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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Predicted GC-MS | Dehydroacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0v03-5900000000-88feceb65a900415a7fe | Spectrum | Predicted GC-MS | Dehydroacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00fu-9750000000-35bd9230699a5ce09dbc | Spectrum | Predicted GC-MS | Dehydroacetic acid, 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 | splash10-014i-0900000000-fe08202ce08585250c13 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-bd5f45f8f94e766bd9d3 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc9-4900000000-414640773faaabce2565 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-0087476b0935000afd8b | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-2900000000-5c44a21e733f2784dd8d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9500000000-dbca1de8be7e3b295f4e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-647525daac9281f7e601 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-2900000000-af544e3828cc82d85391 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-0b60e0eff1ec85de185c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-930f9ca2cc854ecca14e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-016r-1900000000-02682960868c1120ad26 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05mx-9000000000-06c4c7a773034883d277 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 10486535 |
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ChEMBL ID | CHEMBL1724669 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 54678494 |
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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 | HMDB33129 |
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CRC / DFC (Dictionary of Food Compounds) ID | FZR50-P:FZR50-P |
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EAFUS ID | 861 |
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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 | rw1042191 |
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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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odorless |
- 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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