Back to Search
2-Ethylhexyl Fumarate
CAS: 141-02-6 | C20H36O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-02-6
Molecular Formula:
C20H36O4
Molecular Mass:
340.50 g/mol
Names and Synonyms:
2-Ethylhexyl Fumarate
2-Butenedioic acid (2E)-, 1,4-bis(2-ethylhexyl) ester
Fumaric acid, bis(2-ethylhexyl) ester
2-Butenedioic acid (E)-, bis(2-ethylhexyl) ester
2-Butenedioic acid (2E)-, bis(2-ethylhexyl) ester
Bis(2-ethylhexyl) fumarate
Dioctyl fumarate
DOF
2-Ethylhexyl fumarate
RC Comonomer DOF
Maximol FOK 670
Di-2-ethylhexyl fumarate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
InChI:
InChI=1/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+
Key Properties
Boiling Point
180-188 °C @ Press: 5 Torr
CAS Common Chemistry
Density
0.94 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 | 340.50 g/mol | CAS Common Chemistry |
| 340.5040000000002 g/mol | RDKit | |
| 340.261359632 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9398 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 180-188 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(CC)CCCC)C=CC(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+ | CAS Common Chemistry |
| InChI Key | InChIKey=ROPXFXOUUANXRR-BUHFOSPRNA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 5.061800000000005 | RDKit |
| Molar Refractivity | 97.67000000000007 | RDKit |
