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Propanedioic Acid, 1-Methyl Ester, Potassium Salt (1:1)
CAS: 38330-80-2 | C4H6KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38330-80-2
Molecular Formula:
C4H6KO4
Molecular Mass:
157.19 g/mol
Names and Synonyms:
Propanedioic Acid, 1-Methyl Ester, Potassium Salt (1:1)
Propanedioic acid, 1-methyl ester, potassium salt (1:1)
Propanedioic acid, monomethyl ester, potassium salt
Potassium methyl malonate
Potassium (carbomethoxy)acetate
Methyl potassium malonate
Monomethyl malonate potassium salt
Potassium monomethyl malonate
Methyl malonate potassium salt
Potassium methoxycarbonylacetate
Potassium 3-methoxy-3-oxopropanoate
Identifiers:
SMILES:
COC(=O)CC(=O)O.[K]
InChI:
InChI=1S/C4H6O4.K/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H,5,6);
Key Properties
Melting Point
201-205 °C
CAS Common Chemistry
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 | 157.19 g/mol | CAS Common Chemistry |
| 157.18599999999998 g/mol | RDKit | |
| 156.990315352 g/mol | RDKit | |
| 157.186 g/mol | RDKit | |
| 158.194 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)CC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4.K/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=BUSHXMAGCXKTRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-205 °C | CAS Common Chemistry |
| Name | Propanedioic acid, 1-methyl ester, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| 3 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | -0.7467000000000001 | RDKit |
| -0.7467 | RDKit | |
| 0.17 | chempirical lib | |
| Molar Refractivity | 30.022799999999986 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
