| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2015-10-09 22:31:29 UTC |
|---|
| Update date | 2017-01-19 02:36:30 UTC |
|---|
| FoodComEx ID | PC000602 |
|---|
| FoodDB Record | FDB022833 |
|---|
| Chemical Information |
|---|
| Name | 2,2-Dimethylsuccinic acid |
|---|
| Description | 2,2-Dimethylsuccinic acid has been identified in urine samples from children investigated for a possible inherited metabolic disease (PMID 2134344), and in children fed elemental or protein-hydrolysate formulas that use Octanylsuccinic acid-modified cornstarch as an emulsifying agent (PMID 1805153) [HMDB] |
|---|
| CAS Number | 597-43-3 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| 2,2-Dimethyl Succinate | hmdb | | 2,2-Dimethyl Succinic acid | hmdb | | 2,2-Dimethylbutanedioate | hmdb | | 2,2-Dimethylbutanedioic acid | hmdb | | 2,2,-Dimethylsuccinate | hmdb | | alpha,alpha-Dimethyl-succinate | hmdb | | alpha,alpha-Dimethyl-succinic acid | hmdb |
|
|---|
| Chemical Formula | C6H10O4 |
|---|
| IUPAC name | 2,2-dimethylbutanedioic acid |
|---|
| InChI Identifier | InChI=1S/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10) |
|---|
| InChI Key | GOHPTLYPQCTZSE-UHFFFAOYSA-N |
|---|
| Isomeric SMILES | [H]OC(=O)C([H])([H])C(C(=O)O[H])(C([H])([H])[H])C([H])([H])[H] |
|---|
| Average Molecular Weight | 146.0 |
|---|
| Monoisotopic Molecular Weight | 146.0 |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acids and conjugates |
|---|
| Direct Parent | Methyl-branched fatty acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Methyl-branched fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | |
|---|
| Physico-Chemical Properties - Experimental |
|---|
| Property | Value | Reference |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
|
| Foods of Origin |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Production Data |
|---|
| Production Method | commercial |
|---|
| Production Method Reference | Not Available |
|---|
| Production Method Reference File | Not Available |
|---|
| Quantity Available | Production upon request, up to 1 g |
|---|
| Delivery Time | Not Available |
|---|
| Storage Form | solid |
|---|
| Storage Conditions | -80°C |
|---|
| Stability | Not Available |
|---|
| Purity | Not Available |
|---|
| Spectra |
|---|
| Spectral Data Upon Request | Not Available |
|---|
| Provider Information |
|---|
|
| Commercial Vendors |
|---|
| AKSci | C857 |
|---|
