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Molecule
Diethyl Fumarate
CAS: 623-91-6 · C8H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-91-6
- Molecular Formula
- C8H12O4
- Molecular Mass
- 172.18 g/mol
Identifiers
CAS Registry Number
623-91-6
SMILES
CCOC(=O)/C=C/C(=O)OCC
InChI Key
IEPRKVQEAMIZSS-AATRIKPKSA-N
InChI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
Names and Synonyms
- Diethyl Fumarate Synonym
- 2-Butenedioic acid (2E)-, 1,4-diethyl ester Synonym
- Fumaric acid, diethyl ester Synonym
- 2-Butenedioic acid (E)-, diethyl ester Synonym
- 2-Butenedioic acid (2E)-, diethyl ester Synonym
- Diethyl fumarate Synonym
- Ethyl fumarate Synonym
- NSC 20954 Synonym
- (2E)-2-Butenedioic acid diethyl ester Synonym
- (E)-But-2-enedioic acid diethyl ester Synonym
- Diethyl (E)-but-2-enedioate Synonym
- Diethyl fumaric acid ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.18 g/mol | CAS Common Chemistry |
| 172.17999999999995 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 |
| 52.6 Ų | RDKit | |
| LogP | 0.6688 | RDKit |
| Molar Refractivity | 42.40600000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 172.073558864 g/mol | RDKit |
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
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MW = 172.18 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
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