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Monomethyl Fumarate
CAS: 2756-87-8 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2756-87-8
Molecular Formula:
C5H6O4
Molecular Weight:
130.099 g/mol
Names and Synonyms:
Monomethyl Fumarate
(E)-4-Methoxy-4-oxo-but-2-enoic acid
(E)-4-Methoxy-4-oxobut-2-enoic acid
Methyl hydrogen fumarate
Monomethyl fumarate
2-Butenedioic acid (2E)-, monomethyl ester
2-Butenedioic acid (E)-, monomethyl ester
Fumaric acid, methyl ester
Fumaric acid, monomethyl ester
2-Butenedioic acid (2E)-, 1-methyl ester
Identifiers:
SMILES:
COC(=O)/C=C/C(=O)O
InChI:
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.099 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.026608672 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.19980000000000003 | RDKit |
| molecular_mass | 130.10 g/mol | Legacy Database |
| density | 1.37 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C(O)C=CC(=O)OC None | Legacy Database |
| cas-density | 1.37 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+ None | Legacy Database |
| cas-inchi-key | InChIKey=NKHAVTQWNUWKEO-NSCUHMNNSA-N None | Legacy Database |
| cas-melting-point | 143 °C None | Legacy Database |
| cas-name | Monomethyl fumarate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.79179999999999 | RDKit |
