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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
Names and Synonyms:
Oxaloacetic Acid
Butanedioic acid, 2-oxo-
Butanedioic acid, oxo-
Oxalacetic acid
2-Oxobutanedioic acid
Ketosuccinic acid
OAA
Oxaloacetic acid
Oxosuccinic acid
2-Ketosuccinic acid
α-Ketosuccinic acid
2-Oxosuccinic acid
Oxaloethanoic acid
NSC 284205
NSC 77688
Identifiers:
SMILES:
O=C(O)CC(=O)C(=O)O
InChI:
InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)
Key Properties
Melting Point
161 °C (decomp)
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 | 132.07 g/mol | CAS Common Chemistry |
| 132.071 g/mol | RDKit | |
| 132.005873228 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 |
| Molar Refractivity | 24.895599999999995 | RDKit |
