| Typical physical and chemical properties | |
|---|---|
| Catalog Number | ACM105759-1 |
| Product Name | Dibutyl fumarate |
| CAS | 105-75-9 |
| Structure |  |
| Synonyms | dibutyl (E)-but-2-enedioate |
| IUPAC Name | Dibutyl (E)-but-2-enedioate |
| Molecular Weight | 228.28 |
| Molecular Formula | C12H20O4 |
| Canonical SMILES | CCCCOC(=O)C=CC(=O)OCCCC |
| InChI | InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+ |
| InChIKey | JBSLOWBPDRZSMB-BQYQJAHWSA-N |
| Boiling Point | 141 °C |
| Melting Point | -18 °C |
| Flash Point | 90 °C |
| Purity | 97% |
| Density | 0.98 g/cm3 |
| Appearance | Colorless to Almost colorless clear liquid |
| Complexity | 209 |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 228.1361 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isomeric SMILES | CCCCOC(=O)/C=C/C(=O)OCCCC |
| Isotope Atom Count | 0 |
| Monoisotopic Mass | 228.1361 |
| Physical State | Solid |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 52.6 Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Viscosity | 6.9cp (25°C) |
| MSDS | Download MSDS |
| COA | Download COA |
| Spec Sheet | Download Spec Sheet |
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