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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
Names and Synonyms:
Monoethyl Fumarate
2-Butenedioic acid (2E)-, 1-ethyl ester
Fumaric acid, monoethyl ester
2-Butenedioic acid (E)-, monoethyl ester
Fumaric acid, ethyl ester
2-Butenedioic acid (2E)-, monoethyl ester
Ethyl hydrogen fumarate
Monoethyl fumarate
Monoethyl trans-2-butenedioate
(E)-4-Ethoxy-4-oxo-2-butenoic acid
(E)-4-Ethoxy-4-oxobut-2-enoic acid
Identifiers:
SMILES:
CCOC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
Key Properties
Boiling Point
146-149 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
70 °C
CAS Common Chemistry
Density
1.44 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 | 144.13 g/mol | CAS Common Chemistry |
| 144.12599999999998 g/mol | RDKit | |
| 144.042258736 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.43818 g/cm3 @ Temp: 87.0 °C | CAS Common Chemistry | |
| Boiling Point | 146-149 °C @ Press: 18 Torr | 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 |
| LogP | 0.19029999999999997 | RDKit |
| Molar Refractivity | 33.40879999999999 | RDKit |
