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Molecule
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
Identifiers
CAS Registry Number
6148-64-7
SMILES
CCOC(=O)CC(=O)O.[K]
InChI Key
HRBCMCJOBRIIQG-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O4.K/c1-2-9-5(8)3-4(6)7;/h2-3H2,1H3,(H,6,7);
Names and Synonyms
- Potassium Ethyl Malonate Common Name
- Propanedioic acid, 1-ethyl ester, potassium salt (1:1) Synonym
- Malonic acid, monoethyl ester, potassium salt Synonym
- Propanedioic acid, monoethyl ester, potassium salt Synonym
- Ethyl potassium malonate Synonym
- Potassium monoethyl malonate Synonym
- Potassium ethyl malonate Synonym
- Monoethyl potassium malonate Synonym
- Monoethyl malonate potassium salt Synonym
- Ethyl malonate potassium salt Synonym
- Malonic ethyl ester potassium salt Synonym
- Malonic acid ethyl ester potassium salt Synonym
- 3-Ethoxy-3-oxopropanoic acid potassium salt Synonym
- Malonic acid monoethyl ester monopotassium salt Synonym
- Potassium 3-ethoxy-3-oxopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.21 g/mol | CAS Common Chemistry |
| 171.21300000000002 g/mol | RDKit | |
| 171.213 g/mol | RDKit | |
| 172.221 g/mol | chempirical lib | |
| 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 |
| 63.6 Ų | RDKit | |
| LogP | -0.35659999999999986 | RDKit |
| -0.3566 | RDKit | |
| Molar Refractivity | 34.63979999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 171.005965416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 171.21 g/mol. Edit any field — others recompute live.
