| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:28 UTC |
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| Update date | 2017-01-19 02:36:29 UTC |
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| FoodComEx ID | PC000599 |
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| FoodDB Record | FDB022773 |
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| Chemical Information |
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| Name | 2-Ethyl-2-Hydroxybutyric acid |
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| Description | 2-Ethyl-2-Hydroxybutyric acid is found in small amounts in the urine after intake of therapeutic doses of carbromal. Larger quantities are found in poisoning, hence its significance (PMID 13348692) [HMDB] |
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| CAS Number | 3639-21-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Ethyl-2-hydroxybutanoate | hmdb | | 2-Ethyl-2-hydroxybutanoic acid | hmdb | | 2-Ethyl-2-Hydroxybutyrate | hmdb |
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| Chemical Formula | C6H12O3 |
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| IUPAC name | 2-ethyl-2-hydroxybutanoic acid |
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| InChI Identifier | InChI=1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8) |
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| InChI Key | LXVSANCQXSSLPA-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(O)(CC)C(O)=O |
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| Average Molecular Weight | 132.1577 |
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| Monoisotopic Molecular Weight | 132.07864425 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Hydroxy fatty acids |
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| Alternative Parents | |
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| Substituents | - Hydroxy fatty acid
- Branched fatty acid
- Hydroxy acid
- Alpha-hydroxy acid
- Tertiary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 500 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| MetaSci | HMDB0001975 |
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| Sigma-Aldrich | HMDB0001975 |
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