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Mesaconic Acid
CAS: 498-24-8 | C5H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-24-8
Molecular Formula:
C5H6O4
Molecular Weight:
130.099 g/mol
Names and Synonyms:
Mesaconic Acid
trans-1-Propene-1,2-dicarboxylic acid
Methylfumaric acid
trans-2-Methyl-2-butenedioic acid
(2E)-2-Methyl-2-butenedioic acid
2-Butenedioic acid, 2-methyl-, (E)-
Mesaconic acid
2-Butenedioic acid, 2-methyl-, (2E)-
NSC 65438
(E)-Citraconic acid
Citronic acid
2-Methylfumaric acid
Identifiers:
SMILES:
C/C(=CC(=O)O)C(=O)O
InChI:
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/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 | 2 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.10189999999999988 | RDKit |
| molecular_mass | 130.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Mesaconic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C=C(C(=O)O)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ None | Legacy Database |
| cas-inchi-key | InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N None | Legacy Database |
| cas-melting-point | 204.5 °C None | Legacy Database |
| cas-name | Mesaconic acid None | Legacy Database |
| wikipedia-name | Mesaconic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.02859999999999 | RDKit |
