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Molecule
Dimethyl 2-Oxoglutarate
CAS: 13192-04-6 · C7H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13192-04-6
- Molecular Formula
- C7H10O5
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
13192-04-6
SMILES
COC(=O)CCC(=O)C(=O)OC
InChI Key
TXIXSLPEABAEHP-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3
Names and Synonyms
- Dimethyl 2-Oxoglutarate Common Name
- Pentanedioic acid, 2-oxo-, 1,5-dimethyl ester Synonym
- Glutaric acid, 2-oxo-, dimethyl ester Synonym
- Pentanedioic acid, 2-oxo-, dimethyl ester Synonym
- Dimethyl 2-oxoglutarate Synonym
- Dimethyl α-ketoglutarate Synonym
- Dimethyl α-oxoglutarate Synonym
- 2-Oxoglutaric acid dimethyl ester Synonym
- Dimethyl 2-oxopentanedioate Synonym
- α-Ketoglutaric acid dimethyl ester Synonym
- 1,5-Dimethyl 2-oxopentanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(=O)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O5/c1-11-6(9)4-3-5(8)7(10)12-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXIXSLPEABAEHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl 2-oxoglutarate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | -0.31830000000000025 | RDKit |
| -0.3183 | RDKit | |
| Molar Refractivity | 38.273 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 174.05282342 g/mol | RDKit |
| Boiling Point | 90-95 °C @ 0.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O5.
