| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:29 UTC |
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| Update date | 2017-01-19 02:36:30 UTC |
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| FoodComEx ID | PC000606 |
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| FoodDB Record | FDB012645 |
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| Chemical Information |
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| Name | Methylenebutanedioic acid |
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| Description | Isolated from plants, e.g. roots of Vicia faba
Itaconic acid, or methylenesuccinic acid, is an organic compound that is one of the three acids obtained by the distillation of citric acid. Methylenebutanedioic acid is found in many foods, some of which are towel gourd, feijoa, pak choy, and american butterfish. |
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| CAS Number | 97-65-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hydroxy-3-Naphthoyl-2-Naphthylamine | biospider | | 2-Methylenesuccinate | biospider | | 2-Methylenesuccinic acid | biospider | | 2-methylidenebutanedioic acid | biospider | | 2-Propene-1,2-dicarboxylate | biospider | | 2-Propene-1,2-dicarboxylic acid | db_source | | 3-Carboxy-3-butenoic acid | biospider | | Itaconate | biospider | | Itaconic acid | db_source | | Methylenebutanedioate | biospider | | Methylenesuccinate | biospider | | Methylenesuccinic acid | ChEBI | | Methylenesuccinic acid, 8CI | db_source | | Propylenedicarboxylate | biospider | | Propylenedicarboxylic acid | biospider |
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| Chemical Formula | C5H6O4 |
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| IUPAC name | 2-methylidenebutanedioic acid |
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| InChI Identifier | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) |
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| InChI Key | LVHBHZANLOWSRM-UHFFFAOYSA-N |
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| Isomeric SMILES | OC(=O)CC(=C)C(O)=O |
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| Average Molecular Weight | 130.0987 |
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| Monoisotopic Molecular Weight | 130.02660868 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. |
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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 | Branched fatty acids |
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| Alternative Parents | |
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| Substituents | - Branched fatty acid
- Unsaturated 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
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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 | 76.8 mg/mL at 20 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp 167-168° (162-164° dec.) | DFC |
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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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| AKSci | D024 |
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| AKSci | J94441 |
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| AKSci | HMDB0002092 |
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| Glentham | GK9099 |
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| MetaSci | HMDB0002092 |
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| Toronto Research Chemicals | I931000 |
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