| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 13:06:09 UTC |
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| Update Date | 2016-11-09 01:23:19 UTC |
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| Accession Number | CHEM045329 |
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| Identification |
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| Common Name | 1,4-bis(1,3-dimethylbutyl) sulfosuccinic acid |
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| Class | Small Molecule |
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| Description | |
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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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| Sulfosuccinate 1,4-bis(1,3-dimethylbutyl) ester | Generator | | Sulphosuccinate 1,4-bis(1,3-dimethylbutyl) ester | Generator | | Sulphosuccinic acid 1,4-bis(1,3-dimethylbutyl) ester | Generator | | 1,4-Bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonate | Generator | | 1,4-Bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulphonate | Generator | | 1,4-Bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulphonic acid | Generator |
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| Chemical Formula | C16H30O7S |
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| Average Molecular Mass | 366.470 g/mol |
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| Monoisotopic Mass | 366.171 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 1,4-bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonic acid |
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| Traditional Name | 1,4-bis[(4-methylpentan-2-yl)oxy]-1,4-dioxobutane-2-sulfonic acid |
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| SMILES | CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C16H30O7S/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4/h10-14H,7-9H2,1-6H3,(H,19,20,21) |
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| InChI Key | CLJDUFMUISGSEC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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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 acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Carbonyl group
- Organic oxygen 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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| 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 | splash10-014i-4269000000-d20a64d03fc47e6fabab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9630000000-277cd0cdebd0eaf337f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0k9i-9610000000-148ff835da8ba6cfa5a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0fsi-8569000000-51044a0498476faebde8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0uei-6970000000-95ce64ed172813e90c00 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f89-9400000000-7d2d9eb6f610281cf0ae | 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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 102796 |
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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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