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2-Butynedioic Acid, Potassium Salt (1:1)
CAS: 928-04-1 | C4H2KO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-04-1
Molecular Formula:
C4H2KO4
Molecular Weight:
153.154 g/mol
Names and Synonyms:
2-Butynedioic Acid, Potassium Salt (1:1)
2-Butynedioic acid, potassium salt (1:1)
Acetylenedicarboxylic acid, monopotassium salt
2-Butynedioic acid, monopotassium salt
Monopotassium acetylenedicarboxylate
Potassium hydrogen acetylenedicarboxylate
Identifiers:
SMILES:
O=C(O)C#CC(=O)O.[K]
InChI:
InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8);
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.15 g/mol | Legacy Database |
| cas-canonical-smile | [K].O=C(O)C#CC(=O)O | Legacy Database | |
| cas-inchi | InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8); | Legacy Database | |
| cas-inchi-key | InChIKey=PJVDYLASYHLNQS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-Butynedioic acid, potassium salt (1:1) | Legacy Database | |
| LogP | -1.2217999999999998 | RDKit | |
| Molecular | Molecular Weight | 153.154 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.959015224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 74.6 Ų | RDKit |
| Molar | Molar Refractivity | 28.801599999999993 | RDKit |
