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Diethyl Fumarate
CAS: 623-91-6 | C8H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-91-6
Molecular Formula:
C8H12O4
Molecular Mass:
172.18 g/mol
Names and Synonyms:
Diethyl Fumarate
2-Butenedioic acid (2E)-, 1,4-diethyl ester
Fumaric acid, diethyl ester
2-Butenedioic acid (E)-, diethyl ester
2-Butenedioic acid (2E)-, diethyl ester
Diethyl fumarate
Ethyl fumarate
NSC 20954
(2E)-2-Butenedioic acid diethyl ester
(E)-But-2-enedioic acid diethyl ester
Diethyl (E)-but-2-enedioate
Diethyl fumaric acid ester
Identifiers:
SMILES:
CCOC(=O)/C=C/C(=O)OCC
InChI:
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
Key Properties
Boiling Point
218.5 °C
CAS Common Chemistry
Melting Point
0.6 °C
CAS Common Chemistry
Density
1.05 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 | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999995 g/mol | RDKit | |
| 172.073558864 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.0529 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=IEPRKVQEAMIZSS-AATRIKPKSA-N | CAS Common Chemistry |
| Melting Point | 0.6 °C | CAS Common Chemistry |
| Name | Diethyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.6688 | RDKit |
| Molar Refractivity | 42.40600000000002 | RDKit |
