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Methylmalonic Acid
CAS: 516-05-2 | C4H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
516-05-2
Molecular Formula:
C4H6O4
Molecular Weight:
118.08799999999998 g/mol
Names and Synonyms:
Methylmalonic Acid
NSC 25201
Methylpropanedioic acid
2-Methylmalonic acid
Isosuccinic acid
Methylmalonic acid
1,1-Ethanedicarboxylic acid
2-Methylpropanedioic acid
Propanedioic acid, methyl-
Malonic acid, methyl-
Propanedioic acid, 2-methyl-
Identifiers:
SMILES:
CC(C(=O)O)C(=O)O
InChI:
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 118.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylmalonic_acid None | Legacy Database |
| cas-boiling-point | 120 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C(O)C(C(=O)O)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135 °C (decomp) None | Legacy Database |
| cas-name | Methylmalonic acid None | Legacy Database |
| wikipedia-name | Methylmalonic acid None | Legacy Database |
| LogP | -0.20829999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 118.08799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 118.02660867200001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.435599999999994 | RDKit |
