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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
Names and Synonyms:
2-Methylsuccinic Acid
(±)-Methylsuccinic acid
Butanedioic acid, 2-methyl-
Succinic acid, methyl-
Pyrotartaric acid
Butanedioic acid, methyl-
2-Methylbutanedioic acid
1,2-Propanedicarboxylic acid
Methylsuccinic acid
2-Methylsuccinic acid
Methylbutanedioic acid
DL-α-Methylsuccinic acid
DL-Methylsuccinic acid
DL-Methylbutanedioic acid
R,S-2-Methylbutanedioic acid
(±)-α-Methylsuccinic acid
(±)-2-Methylsuccinic acid
2-Methylbutane-1,4-dioic acid
NSC 5276
Identifiers:
SMILES:
CC(CC(=O)O)C(=O)O
InChI:
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
Key Properties
Boiling Point
102-106 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
117.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.11 g/mol | CAS Common Chemistry |
| 132.11499999999998 g/mol | RDKit | |
| 132.042258736 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Methylsuccinic_acid | CAS Common Chemistry |
| Boiling Point | 102-106 °C @ Press: 12 Torr | 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 |
| Molar Refractivity | 29.05259999999999 | RDKit |
