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Molecule
(+)-Methylsuccinic Acid
CAS: 3641-51-8 · C5H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3641-51-8
- Molecular Formula
- C5H8O4
- Molecular Mass
- 132.11 g/mol
Identifiers
CAS Registry Number
3641-51-8
SMILES
C[C@H](CC(=O)O)C(=O)O
InChI Key
WXUAQHNMJWJLTG-GSVOUGTGSA-N
InChI
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/t3-/m1/s1
Names and Synonyms
- (+)-Methylsuccinic Acid Common Name
- Butanedioic acid, 2-methyl-, (2R)- Synonym
- (R)-2-Methylsuccinic acid Synonym
- (+)-2-Methylsuccinic acid Synonym
- (+)-(2R)-Methylbutanedioic acid Synonym
- (2R)-2-Methylsuccinic acid Synonym
- (R)-(+)-2-Methylsuccinic acid Synonym
- (2R)-2-Methylbutanedioic acid Synonym
- Succinic acid, methyl-, (R)-(+)- Synonym
- Butanedioic acid, methyl-, (R)- Synonym
- Butanedioic acid, methyl-, (2R)- Synonym
- (2R)-2-Methylbutanedioic acid Synonym
- (R)-(+)-Methylsuccinic acid Synonym
- d-Methylsuccinic acid Synonym
- (R)-Methylsuccinic acid Synonym
- (R)-(+)-2-Methylbutanedioic acid Synonym
- (+)-Methylsuccinic acid Synonym
- (+)-α-Methylsuccinic acid Synonym
- (R)-(+)-Methylsuccinic acid 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 | |
| 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)/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXUAQHNMJWJLTG-GSVOUGTGSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | (+)-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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 132.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O4.
