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Molecule
Methylmalonic Acid
CAS: 516-05-2 · C4H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 516-05-2
- Molecular Formula
- C4H6O4
- Molecular Mass
- 118.09 g/mol
Identifiers
CAS Registry Number
516-05-2
SMILES
CC(C(=O)O)C(=O)O
InChI Key
ZIYVHBGGAOATLY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Names and Synonyms
- Methylmalonic Acid Common Name
- Propanedioic acid, 2-methyl- Synonym
- Malonic acid, methyl- Synonym
- Propanedioic acid, methyl- Synonym
- 2-Methylpropanedioic acid Synonym
- 1,1-Ethanedicarboxylic acid Synonym
- Methylmalonic acid Synonym
- Isosuccinic acid Synonym
- 2-Methylmalonic acid Synonym
- Methylpropanedioic acid Synonym
- NSC 25201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.09 g/mol | CAS Common Chemistry |
| 118.08799999999998 g/mol | RDKit | |
| 118.088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylmalonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C (decomp) | CAS Common Chemistry |
| Name | Methylmalonic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -0.20829999999999999 | RDKit |
| -0.2083 | RDKit | |
| Molar Refractivity | 24.435599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.02660867200001 g/mol | RDKit |
| Boiling Point | 120 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 118.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4.
