| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:40:56 UTC |
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| Update Date | 2016-11-09 01:14:25 UTC |
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| Accession Number | CHEM011562 |
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| Identification |
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| Common Name | Butanedioic acid, octenyl- |
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| Class | Small Molecule |
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| Description | Octenylsuccinic acid is a manufactured ingredient in foods. It is used to treat gum arabic, and also in waxy maize production and for rice starch production. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Octenylsuccinate | Generator | | Octenyl succinate, dipotassium salt | MeSH | | Octenyl succinate, disodium salt | MeSH | | Octenyl butanedioic acid | MeSH | | Octenyl succinate | MeSH |
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| Chemical Formula | C12H20O4 |
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| Average Molecular Mass | 228.288 g/mol |
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| Monoisotopic Mass | 228.136 g/mol |
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| CAS Registry Number | 28805-58-5 |
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| IUPAC Name | 2-[(1E)-oct-1-en-1-yl]butanedioic acid |
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| Traditional Name | 2-[(1E)-oct-1-en-1-yl]butanedioic acid |
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| SMILES | [H]\C(CCCCCC)=C(\[H])C(CC(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h7-8,10H,2-6,9H2,1H3,(H,13,14)(H,15,16)/b8-7+ |
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| InChI Key | KCYQMQGPYWZZNJ-BQYQJAHWSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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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 | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Methyl-branched fatty acid
- 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 | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01u0-1980000000-7ec1edf3063e7e365734 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02as-2910000000-bbd247bf2475bfb2757a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-059f-9500000000-9eeb42c2f04b657e6844 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0059-0970000000-184042dedae7106da892 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-0920000000-0bcb9411f59c6c515f14 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9400000000-78c8ff6ba00899e353c8 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Octenylsuccinic acid |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 11276246 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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