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Molecule
2-Methylsuccinic Acid
CAS: 498-21-5 · C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-21-5
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
498-21-5
SMILES
CC(CC(=O)O)C(=O)O
InChI Key
WXUAQHNMJWJLTG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
Names and Synonyms
- 2-Methylsuccinic Acid Systematic Name
- (±)-Methylsuccinic acid Synonym
- Butanedioic acid, 2-methyl- Synonym
- Succinic acid, methyl- Synonym
- Pyrotartaric acid Synonym
- Butanedioic acid, methyl- Synonym
- 2-Methylbutanedioic acid Synonym
- 1,2-Propanedicarboxylic acid Synonym
- Methylsuccinic acid Synonym
- 2-Methylsuccinic acid Synonym
- Methylbutanedioic acid Synonym
- DL-α-Methylsuccinic acid Synonym
- DL-Methylsuccinic acid Synonym
- DL-Methylbutanedioic acid Synonym
- R,S-2-Methylbutanedioic acid Synonym
- (±)-α-Methylsuccinic acid Synonym
- (±)-2-Methylsuccinic acid Synonym
- 2-Methylbutane-1,4-dioic acid Synonym
- NSC 5276 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.11499999999998 g/mol | RDKit | |
| 132.115 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylsuccinic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WXUAQHNMJWJLTG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117.5 °C | CAS Common Chemistry |
| Name | Methylsuccinic acid | CAS Common Chemistry |
| 2-Methylsuccinic acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.18179999999999985 | RDKit |
| 0.1818 | RDKit | |
| Molar Refractivity | 29.05259999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 132.042258736 g/mol | RDKit |
| Boiling Point | 102-106 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 132.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
