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Acetonedicarboxylic Acid
CAS: 542-05-2 | C5H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-05-2
Molecular Formula:
C5H6O5
Molecular Weight:
146.098 g/mol
Names and Synonyms:
Acetonedicarboxylic Acid
Pentanedioic acid, 3-oxo-
Glutaric acid, 3-oxo-
Glutaric acid, β-oxo-
3-Oxopentanedioic acid
s-Acetonedicarboxylic acid
β-Ketoglutaric acid
3-Oxoglutaric acid
Acetone-1,3-dicarboxylic acid
1,3-Dicarboxyacetone
β-Oxoglutaric acid
3-Ketoglutaric acid
Identifiers:
SMILES:
O=C(O)CC(=O)CC(=O)O
InChI:
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
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 | 146.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetonedicarboxylic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CC(=O)CC(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OXTNCQMOKLOUAM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C (decomp) None | Legacy Database |
| cas-name | 3-Oxopentanedioic acid None | Legacy Database |
| wikipedia-name | Acetonedicarboxylic acid None | Legacy Database |
| LogP | -0.49509999999999993 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.098 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.021523292 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 91.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.512599999999992 | RDKit |
