| Canonical Smiles | CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC |
|---|---|
| IUPAC Name | bis(2-ethylhexyl) butanedioate |
| InChIKey | WMNULTDOANGXRT-UHFFFAOYSA-N |
| INCHI | 1S/C20H38O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h17-18H,5-16H2,1-4H3 |
| Isomeric SMILES | CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC |
| Molecular Weight | 342.51 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
| External Descriptors | Not available |
| Melt Point(°C) | 206-208 °C |
|---|---|
| Molecular Weight | 342.500 g/mol |
| XLogP3 | 6.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 17 |
| Exact Mass | 342.277 Da |
| Monoisotopic Mass | 342.277 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 296.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Zongmin Hu, Chen Sun, Yimin Xuan. (2025) High-Temperature High-Voltage Thermal Charging Cells Enabled by Ca–Li Dual-Cationic Ionic Liquid Electrolytes and Anionophilic Separators. ADVANCED MATERIALS, [PMID:40317585] [10.1002/adma.202419477] |
