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Molecule
1,5-Dimethyl 3-Oxopentanedioate
CAS: 1830-54-2 · C7H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1830-54-2
- Molecular Formula
- C7H10O5
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
1830-54-2
SMILES
COC(=O)CC(=O)CC(=O)OC
InChI Key
RNJOKCPFLQMDEC-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3
Names and Synonyms
- 1,5-Dimethyl 3-Oxopentanedioate Systematic Name
- Pentanedioic acid, 3-oxo-, 1,5-dimethyl ester Synonym
- Glutaric acid, 3-oxo-, dimethyl ester Synonym
- Pentanedioic acid, 3-oxo-, dimethyl ester Synonym
- 1,5-Dimethyl 3-oxopentanedioate Synonym
- Dimethyl β-oxoglutarate Synonym
- Dimethyl acetonedicarboxylate Synonym
- Dimethyl 1,3-acetonedicarboxylate Synonym
- Dimethyl 3-oxopentanedioate Synonym
- Dimethyl 3-oxoglutarate Synonym
- Dimethyl β-ketoglutarate Synonym
- Dimethyl 3-ketoglutarate Synonym
- Dimethyl 3-oxo-1,5-pentanedioate Synonym
- β-Oxoglutaric acid dimethyl ester Synonym
- Acetone dicarboxylic acid dimethyl ester Synonym
- 3-Oxopentanedioic acid dimethyl ester Synonym
- NSC 4677 Synonym
- Dimethyl 2-oxopropane-1,3-dicarboxylate Synonym
- 1,3-Acetonedicarboxylic acid dimethyl ester Synonym
- 3-Oxoglutaric acid dimethyl ester 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 | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.202 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CC(=O)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RNJOKCPFLQMDEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Dimethyl 3-oxopentanedioate | 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 | 126 °C @ 11 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; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O5.
