| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:28:24 UTC |
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| Update date | 2017-01-19 02:36:12 UTC |
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| FoodComEx ID | PC000104 |
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| FoodDB Record | FDB021937 |
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| Chemical Information |
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| Name | Methylacetoacetic acid |
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| Description | Methylacetoacetic acid has been identified in the urine of patients with an inherited deficiency of propionyl-CoA carboxylase (PMID 630060), and after isoleucine loading in the diagnosis of 2-methylacetoacetyl-CoA thiolase deficiency. (PMID 1861461) [HMDB] |
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| CAS Number | 105-45-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Methoxybutane-1,3-dione | hmdb | | 3-oxo-Butanoate | hmdb | | 3-oxo-Butanoic acid | hmdb | | 3-oxo-Butanoic acid methyl ester | hmdb | | 3-Oxobutanoate | hmdb | | 3-Oxobutanoic acid | hmdb | | 3-Oxobutanoic acid methyl ester | hmdb | | 3-Oxobutyric acid methyl ester | hmdb | | Acetoacetate methyl ester | hmdb | | Acetoacetic acid methyl ester | hmdb | | Acetoacetic methyl ester | hmdb | | Methyl 3-oxobutanoate | hmdb | | Methyl 3-oxobutanoic acid | hmdb | | Methyl 3-oxobutyrate | hmdb | | Methyl acetoacetate | hmdb | | Methyl acetylacetate | hmdb | | Methyl acetylacetonate | hmdb |
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| Chemical Formula | C5H8O3 |
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| IUPAC name | methyl 3-oxobutanoate |
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| InChI Identifier | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
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| InChI Key | WRQNANDWMGAFTP-UHFFFAOYSA-N |
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| Isomeric SMILES | COC(=O)CC(C)=O |
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| Average Molecular Weight | 116.1152 |
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| Monoisotopic Molecular Weight | 116.047344122 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Keto acids and derivatives |
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| Sub Class | Beta-keto acids and derivatives |
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| Direct Parent | Beta-keto acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta-keto acid
- Fatty acid ester
- Fatty acid methyl ester
- 1,3-dicarbonyl compound
- Fatty acyl
- Methyl ester
- Carboxylic acid ester
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- 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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| 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 1 g |
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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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| Toronto Research Chemicals | O848425 |
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