Back to Search
Molecule
Dibutyl Fumarate
CAS: 105-75-9 · C12H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-75-9
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
105-75-9
SMILES
CCCCOC(=O)/C=C/C(=O)OCCCC
InChI Key
JBSLOWBPDRZSMB-BQYQJAHWSA-N
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+
Names and Synonyms
- Dibutyl Fumarate Common Name
- 2-Butenedioic acid (2E)-, 1,4-dibutyl ester Synonym
- Fumaric acid, dibutyl ester Synonym
- 2-Butenedioic acid (E)-, dibutyl ester Synonym
- 2-Butenedioic acid (2E)-, dibutyl ester Synonym
- Dibutyl fumarate Synonym
- RC Comonomer DBF Synonym
- Staflex DBF Synonym
- Butyl fumarate Synonym
- Fumaric acid di-n-butyl ester Synonym
- NSC 140 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999993 g/mol | RDKit | |
| 228.288 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.072 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCCC)C=CC(=O)OCCCC | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=JBSLOWBPDRZSMB-BQYQJAHWSA-N | CAS Common Chemistry |
| Name | Dibutyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 2.2291999999999996 | RDKit |
| 2.2292 | RDKit | |
| Molar Refractivity | 60.87400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
| Boiling Point | 150-151 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 228.29 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
