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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
Names and Synonyms:
Dibutyl Fumarate
2-Butenedioic acid (2E)-, 1,4-dibutyl ester
Fumaric acid, dibutyl ester
2-Butenedioic acid (E)-, dibutyl ester
2-Butenedioic acid (2E)-, dibutyl ester
Dibutyl fumarate
RC Comonomer DBF
Staflex DBF
Butyl fumarate
Fumaric acid di-n-butyl ester
NSC 140
Identifiers:
SMILES:
CCCCOC(=O)/C=C/C(=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+
Key Properties
Boiling Point
150-151 °C @ Press: 4 Torr
CAS Common Chemistry
Density
1.07 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999993 g/mol | RDKit | |
| 228.13615912 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.072 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 150-151 °C @ Press: 4 Torr | 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 |
| LogP | 2.2291999999999996 | RDKit |
| Molar Refractivity | 60.87400000000004 | RDKit |
