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Molecule
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
Identifiers
CAS Registry Number
141-02-6
SMILES
CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
InChI Key
ROPXFXOUUANXRR-BUHFOSPRNA-N
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+
Names and Synonyms
- 2-Ethylhexyl Fumarate Systematic Name
- 2-Butenedioic acid (2E)-, 1,4-bis(2-ethylhexyl) ester Synonym
- Fumaric acid, bis(2-ethylhexyl) ester Synonym
- 2-Butenedioic acid (E)-, bis(2-ethylhexyl) ester Synonym
- 2-Butenedioic acid (2E)-, bis(2-ethylhexyl) ester Synonym
- Bis(2-ethylhexyl) fumarate Synonym
- Dioctyl fumarate Synonym
- DOF Synonym
- 2-Ethylhexyl fumarate Synonym
- RC Comonomer DOF Synonym
- Maximol FOK 670 Synonym
- Di-2-ethylhexyl fumarate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.50 g/mol | CAS Common Chemistry |
| 340.5040000000002 g/mol | RDKit | |
| 340.504 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9398 g/cm3 @ 20 °C | 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 |
| 52.6 Ų | RDKit | |
| LogP | 5.061800000000005 | RDKit |
| 5.0618 | RDKit | |
| Molar Refractivity | 97.67000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 340.261359632 g/mol | RDKit |
| Boiling Point | 180-188 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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
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MW = 340.50 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H36O4.
