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 | 2019-11-26 03:02:05 UTC |
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Primary ID | FDB008098 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Hydroxy-2-butanone |
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Description | 1-Hydroxy-2-butanone, also known as 2-oxobutanol or fema 3173, belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha carbon atom, relative to the C=O group. 1-Hydroxy-2-butanone is a sweet, butterscotch, and coffee tasting compound. 1-Hydroxy-2-butanone has been detected, but not quantified in, several different foods, such as robusta coffees (Coffea canephora), mushrooms, arabica coffees (Coffea arabica), coffee and coffee products, and oyster mushrooms (Pleurotus ostreatus). This could make 1-hydroxy-2-butanone a potential biomarker for the consumption of these foods. 1-Hydroxy-2-butanone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review very few articles have been published on 1-Hydroxy-2-butanone. |
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CAS Number | 5077-67-8 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Oxobutanol | ChEBI | Ethyl hydroxymethyl ketone | ChEBI | FEMA 3173 | ChEBI | FEMA no. 3173 | ChEBI | 1-Hydroxybutanone | MetaCyc, HMDB | 1-Hydroxybutan-2-one | HMDB | 2-oxo-1-Butanol | HMDB | 1-Hydroxy-2-butanone | ChEBI | 2-Butanone, 1-hydroxy- | biospider | 2-Oxo-1-butanol | db_source |
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Predicted Properties | |
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Chemical Formula | C4H8O2 |
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IUPAC name | 1-hydroxybutan-2-one |
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InChI Identifier | InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 |
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InChI Key | GFAZHVHNLUBROE-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)CO |
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Average Molecular Weight | 88.1051 |
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Monoisotopic Molecular Weight | 88.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as alpha-hydroxy ketones. These are organic compounds containing a carboxylic acid, and an amine group attached to the alpha 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 | Alpha-hydroxy ketones |
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Alternative Parents | |
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Substituents | - Alpha-hydroxy ketone
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- 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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Role | Industrial application: |
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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 54.53%; H 9.15%; O 36.32% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 160° | 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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Predicted GC-MS | 1-Hydroxy-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9000000000-411fe857dcb944ac67e5 | Spectrum | Predicted GC-MS | 1-Hydroxy-2-butanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kl9-9300000000-51971f3b29d9cef53d63 | Spectrum | Predicted GC-MS | 1-Hydroxy-2-butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-Hydroxy-2-butanone, 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 | splash10-0079-9000000000-3f5c3ea36eb88a4dd8f6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dr-9000000000-cc39ddd976523cf65d9e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pdl-9000000000-e298c008ce8419015c82 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-7d5352d5bfb0de735feb | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9000000000-6a590e7a03f590f02b1f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-f6d384ee30a191e2650d | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-6335a435ef469d425a19 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-cee156eb289b5da03cc9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9000000000-7b02e4ef9d3783df7e08 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-9000000000-a862de210d0cdec00c31 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-006x-9000000000-46be4e4b773960318681 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-97514e0c7d45788738ed | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 454721 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 521300 |
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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 | HMDB31507 |
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CRC / DFC (Dictionary of Food Compounds) ID | DBV18-X:DBV18-X |
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EAFUS ID | 1729 |
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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 | rw1027461 |
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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.
| coffee |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| musty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| grain |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| malt |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| butterscotch |
- 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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