| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:30 UTC |
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| Update date | 2017-01-19 02:36:30 UTC |
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| FoodComEx ID | PC000608 |
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| FoodDB Record | FDB022787 |
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| Chemical Information |
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| Name | Dimethylmalonic acid |
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| Description | Dimethylmalonic acid is a short-chain dicarboxylic acid occasionally found in human serum (PMID 7762817).
It is also a volatile organic compound detected in alveolar breath (PMID 1733607) [HMDB] |
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| CAS Number | 595-46-0 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2,2-Dimethylmalonate | hmdb | | 2,2-Dimethylmalonic acid | hmdb | | 2,2-Propanedicarboxylate | hmdb | | 2,2-Propanedicarboxylic acid | hmdb | | Dimethylmalonate | hmdb | | propanedioic acid dimethyl | hmdb |
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| Chemical Formula | C5H8O4 |
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| IUPAC name | dimethylpropanedioic acid |
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| InChI Identifier | InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) |
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| InChI Key | OREAFAJWWJHCOT-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)(C(O)=O)C(O)=O |
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| Average Molecular Weight | 132.1146 |
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| Monoisotopic Molecular Weight | 132.042258744 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Dicarboxylic acids and derivatives |
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| Direct Parent | Dicarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Dicarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 2 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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| AKSci | F268 |
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| Toronto Research Chemicals | D474583 |
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