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Molecule
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 Mass
- 153.15 g/mol
Identifiers
CAS Registry Number
928-04-1
SMILES
O=C(O)C#CC(=O)O.[K]
InChI Key
PJVDYLASYHLNQS-UHFFFAOYSA-N
InChI
InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8);
Names and Synonyms
- 2-Butynedioic Acid, Potassium Salt (1:1) Synonym
- 2-Butynedioic acid, potassium salt (1:1) Synonym
- Acetylenedicarboxylic acid, monopotassium salt Synonym
- 2-Butynedioic acid, monopotassium salt Synonym
- Monopotassium acetylenedicarboxylate Synonym
- Potassium hydrogen acetylenedicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.15 g/mol | CAS Common Chemistry |
| 153.154 g/mol | RDKit | |
| 154.162 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C#CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2O4.K/c5-3(6)1-2-4(7)8;/h(H,5,6)(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=PJVDYLASYHLNQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butynedioic acid, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | -1.2217999999999998 | RDKit |
| -1.2218 | RDKit | |
| Molar Refractivity | 28.801599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.959015224 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 = 153.15 g/mol. Edit any field — others recompute live.
