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Molecule
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 Mass
- 146.10 g/mol
Identifiers
CAS Registry Number
542-05-2
SMILES
O=C(O)CC(=O)CC(=O)O
InChI Key
OXTNCQMOKLOUAM-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
Names and Synonyms
- Acetonedicarboxylic Acid Synonym
- Pentanedioic acid, 3-oxo- Synonym
- Glutaric acid, 3-oxo- Synonym
- Glutaric acid, β-oxo- Synonym
- 3-Oxopentanedioic acid Synonym
- s-Acetonedicarboxylic acid Synonym
- β-Ketoglutaric acid Synonym
- 3-Oxoglutaric acid Synonym
- Acetone-1,3-dicarboxylic acid Synonym
- 1,3-Dicarboxyacetone Synonym
- β-Oxoglutaric acid Synonym
- 3-Ketoglutaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.10 g/mol | CAS Common Chemistry |
| 146.098 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acetonedicarboxylic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(=O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OXTNCQMOKLOUAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C (decomp) | CAS Common Chemistry |
| Name | 3-Oxopentanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | -0.49509999999999993 | RDKit |
| -0.4951 | RDKit | |
| Molar Refractivity | 29.512599999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 146.021523292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 146.10 g/mol. Edit any field — others recompute live.
