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Molecule
Monoethyl Fumarate
CAS: 2459-05-4 · C6H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2459-05-4
- Molecular Formula
- C6H8O4
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
2459-05-4
SMILES
CCOC(=O)/C=C/C(=O)O
InChI Key
XLYMOEINVGRTEX-ONEGZZNKSA-N
InChI
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
Names and Synonyms
- Monoethyl Fumarate Synonym
- 2-Butenedioic acid (2E)-, 1-ethyl ester Synonym
- Fumaric acid, monoethyl ester Synonym
- 2-Butenedioic acid (E)-, monoethyl ester Synonym
- Fumaric acid, ethyl ester Synonym
- 2-Butenedioic acid (2E)-, monoethyl ester Synonym
- Ethyl hydrogen fumarate Synonym
- Monoethyl fumarate Synonym
- Monoethyl trans-2-butenedioate Synonym
- (E)-4-Ethoxy-4-oxo-2-butenoic acid Synonym
- (E)-4-Ethoxy-4-oxobut-2-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.126 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.43818 g/cm3 @ 87.0 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=XLYMOEINVGRTEX-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Monoethyl fumarate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.19029999999999997 | RDKit |
| 0.1903 | RDKit | |
| Molar Refractivity | 33.40879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 144.042258736 g/mol | RDKit |
| Boiling Point | 146-149 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 144.13 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O4.
