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Potassium Ethyl Malonate
CAS: 6148-64-7 | C5H8KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6148-64-7
Molecular Formula:
C5H8KO4
Molecular Mass:
171.21 g/mol
Names and Synonyms:
Potassium Ethyl Malonate
Propanedioic acid, 1-ethyl ester, potassium salt (1:1)
Malonic acid, monoethyl ester, potassium salt
Propanedioic acid, monoethyl ester, potassium salt
Ethyl potassium malonate
Potassium monoethyl malonate
Potassium ethyl malonate
Monoethyl potassium malonate
Monoethyl malonate potassium salt
Ethyl malonate potassium salt
Malonic ethyl ester potassium salt
Malonic acid ethyl ester potassium salt
3-Ethoxy-3-oxopropanoic acid potassium salt
Malonic acid monoethyl ester monopotassium salt
Potassium 3-ethoxy-3-oxopropanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)O.[K]
InChI:
InChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.21 g/mol | CAS Common Chemistry |
| 171.21300000000002 g/mol | RDKit | |
| 171.005965416 g/mol | RDKit | |
| Canonical SMILES | [K].O=C(O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=HRBCMCJOBRIIQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium ethyl malonate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | -0.35659999999999986 | RDKit |
| Molar Refractivity | 34.63979999999999 | RDKit |
