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Molecule
Diethyl 1,3-Acetonedicarboxylate
CAS: 105-50-0 · C9H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 105-50-0
- Molecular Formula
- C9H14O5
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
105-50-0
SMILES
CCOC(=O)CC(=O)CC(=O)OCC
InChI Key
ZSANYRMTSBBUCA-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
Names and Synonyms
- Diethyl 1,3-Acetonedicarboxylate Systematic Name
- Pentanedioic acid, 3-oxo-, 1,5-diethyl ester Synonym
- Diethyl 1,3-acetonedicarboxylate Synonym
- Diethyl 2-oxopropane-1,3-dicarboxylate Synonym
- Diethyl 3-ketoglutarate Synonym
- β-Ketoglutaric acid diethyl ester Synonym
- Diethyl β-ketoglutarate Synonym
- NSC 9013 Synonym
- 1,3-Acetonedicarboxylic acid diethyl ester Synonym
- 1,5-Diethyl 3-oxopentanedioate Synonym
- Glutaric acid, 3-oxo-, diethyl ester Synonym
- Pentanedioic acid, 3-oxo-, diethyl ester Synonym
- Glutaric acid, β-oxo-, diethyl ester Synonym
- Diethyl acetonedicarboxylate Synonym
- Diethyl 3-oxoglutarate Synonym
- 3-Oxopentanedioic acid diethyl ester Synonym
- Diethyl 3-oxopentanedioate Synonym
- Diethyl β-oxoglutarate Synonym
- Acetonedicarboxylic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.20599999999996 g/mol | RDKit | |
| 202.206 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.032 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSANYRMTSBBUCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Diethyl 1,3-acetonedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.4619 | RDKit |
| Molar Refractivity | 47.507000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 202.084123548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 202.21 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O5.
