Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:55 UTC |
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Update date | 2020-09-17 15:35:02 UTC |
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Primary ID | FDB008104 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Diacetone alcohol |
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Description | Diacetone alcohol, sometimes referred to as DAA, belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Diacetone alcohol is an organic compound with the chemical formula CH3C(O)CH2C(OH)(CH3)2. Diacetone alcohol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a colorless liquid, used as a solvent and a common synthetic intermediate used for the preparation of other compounds. Diacetone alcohol is found in the highest concentration in cow milk but it has also been detected, not quantified, in several different foods, such as fruits, mung beans, papaya, and soybeans. Diacetone alcohol is commercially used in cellulose ester lacquers, particularly of the brushing type, where it produces brilliant gloss and a hard film and where its lack of odor is desirable. It is used in lacquer thinners, dopes, wood stains, wood preservatives and printing pastes, in coating compositions for paper and textiles, permanent markers, in making artificial silk and leather, in imitation gold leaf, in celluloid cements, as a preservative for animal tissue, in metal cleaning compounds, in the manufacture of photographic film, and in hydraulic brake fluids, where it is usually mixed with an equal volume of castor oil. |
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CAS Number | 123-42-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H12O2 |
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IUPAC name | 4-hydroxy-4-methylpentan-2-one |
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InChI Identifier | InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3 |
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InChI Key | SWXVUIWOUIDPGS-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)CC(C)(C)O |
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Average Molecular Weight | 116.1583 |
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Monoisotopic Molecular Weight | 116.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O 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 | Beta-hydroxy ketones |
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Alternative Parents | |
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Substituents | - Beta-hydroxy ketone
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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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 | Diacetone alcohol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-8448b11a23b1992dae6d | Spectrum | GC-MS | Diacetone alcohol, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-8448b11a23b1992dae6d | Spectrum | Predicted GC-MS | Diacetone alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9000000000-d76ed4086dd090eb3564 | Spectrum | Predicted GC-MS | Diacetone alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-008c-9800000000-7f63674d7679f4e1ffdf | Spectrum | Predicted GC-MS | Diacetone alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Diacetone alcohol, 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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MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , positive | splash10-014i-0900000000-3c88eab79df5c6518f02 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive | splash10-0002-9000000000-572e128698f79d45b0ee | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-014i-1900000000-ee905ffae28bda8d8940 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0002-9000000000-ce506b6d6b03fb57f31b | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9200000000-28461077d208c6f1dcdc | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000t-9100000000-7a7d9778efaa6f572988 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-73e251e1e66b5c21ea3e | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4900000000-5c12de142cf98d10473d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-9800000000-99f2184179878c0cef4a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-357cee4d7e761ae81403 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-5900000000-d8f659fff4ba77520c79 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-9000000000-54862b15a43515a383ae | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-8218e01622fc7846c262 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0535-9000000000-b03f6065de8ca3b84c54 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a5c-9000000000-44d30b07046cd79b826f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-de6bdbea5fe400146c1f | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13838151 |
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ChEMBL ID | CHEMBL3182048 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 31256 |
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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 | HMDB31511 |
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CRC / DFC (Dictionary of Food Compounds) ID | DCB35-L:DCB35-L |
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EAFUS ID | Not Available |
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Dr. Duke ID | 4-HYDROXY-4-METHYL-PENTAN-2-ONE |
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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 | Not Available |
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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 | Not Available |
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Files |
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MSDS | show |
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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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