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Molecule
Mesaconic Acid
CAS: 498-24-8 · C5H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 498-24-8
- Molecular Formula
- C5H6O4
- Molecular Mass
- 130.10 g/mol
Identifiers
CAS Registry Number
498-24-8
SMILES
C/C(=CC(=O)O)C(=O)O
InChI Key
HNEGQIOMVPPMNR-NSCUHMNNSA-N
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
Names and Synonyms
- Mesaconic Acid Common Name
- 2-Butenedioic acid, 2-methyl-, (2E)- Synonym
- Mesaconic acid Synonym
- 2-Butenedioic acid, 2-methyl-, (E)- Synonym
- (2E)-2-Methyl-2-butenedioic acid Synonym
- trans-2-Methyl-2-butenedioic acid Synonym
- Methylfumaric acid Synonym
- trans-1-Propene-1,2-dicarboxylic acid Synonym
- 2-Methylfumaric acid Synonym
- Citronic acid Synonym
- (E)-Citraconic acid Synonym
- NSC 65438 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.10 g/mol | CAS Common Chemistry |
| 130.099 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mesaconic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=C(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N | CAS Common Chemistry |
| Melting Point | 204.5 °C | CAS Common Chemistry |
| Name | Mesaconic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.10189999999999988 | RDKit |
| 0.1019 | RDKit | |
| Molar Refractivity | 29.02859999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 130.026608672 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 = 130.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O4.
