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Molecule
Diethyl Oxomalonate
CAS: 609-09-6 · C7H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 609-09-6
- Molecular Formula
- C7H10O5
- Molecular Mass
- 174.15 g/mol
Identifiers
CAS Registry Number
609-09-6
SMILES
CCOC(=O)C(=O)C(=O)OCC
InChI Key
DBKKFIIYQGGHJO-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Oxomalonate Common Name
- Propanedioic acid, 2-oxo-, 1,3-diethyl ester Synonym
- Mesoxalic acid, diethyl ester Synonym
- Propanedioic acid, oxo-, diethyl ester Synonym
- 1,3-Diethyl 2-oxopropanedioate Synonym
- Ethyl mesoxalate Synonym
- Diethyl oxomalonate Synonym
- Diethyl ketomalonate Synonym
- Diethyl mesoxalate Synonym
- Ethyl oxomalonate Synonym
- Ethyl ketomalonate Synonym
- Diethyl 2-oxopropane-1,3-dioate Synonym
- Diethyl oxopropanedioate Synonym
- Diethyl 2-oxomalonate Synonym
- 2-Oxomalonic acid diethyl ester Synonym
- Oxopropanedioic acid diethyl ester Synonym
- NSC 53478 Synonym
- Carbonyl diethyl malonate Synonym
- Ethoxycarbonyl ethoxycarbonyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.15 g/mol | CAS Common Chemistry |
| 174.15199999999996 g/mol | RDKit | |
| 174.152 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.119 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_oxomalonate | CAS Common Chemistry |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(=O)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O5/c1-3-11-6(9)5(8)7(10)12-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DBKKFIIYQGGHJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30 °C | CAS Common Chemistry |
| Name | 1,3-Diethyl 2-oxopropanedioate | 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 |
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 = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O5.
