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Molecule
Oxaloacetic Acid
CAS: 328-42-7 · C4H4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 328-42-7
- Molecular Formula
- C4H4O5
- Molecular Mass
- 132.07 g/mol
Identifiers
CAS Registry Number
328-42-7
SMILES
O=C(O)CC(=O)C(=O)O
InChI Key
KHPXUQMNIQBQEV-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Names and Synonyms
- Oxaloacetic Acid Common Name
- Butanedioic acid, 2-oxo- Synonym
- Butanedioic acid, oxo- Synonym
- Oxalacetic acid Synonym
- 2-Oxobutanedioic acid Synonym
- Ketosuccinic acid Synonym
- OAA Synonym
- Oxaloacetic acid Synonym
- Oxosuccinic acid Synonym
- 2-Ketosuccinic acid Synonym
- α-Ketosuccinic acid Synonym
- 2-Oxosuccinic acid Synonym
- Oxaloethanoic acid Synonym
- NSC 284205 Synonym
- NSC 77688 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.07 g/mol | CAS Common Chemistry |
| 132.071 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Oxaloacetic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161 °C (decomp) | CAS Common Chemistry |
| Name | Oxaloacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -0.8851999999999998 | RDKit |
| -0.8852 | RDKit | |
| Molar Refractivity | 24.895599999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 132.005873228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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 = 132.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O5.
