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Molecule
2,4-Hexadienoic Acid, Potassium Salt (1:1)
CAS: 590-00-1 · C6H8KO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 590-00-1
- Molecular Formula
- C6H8KO2
- Molecular Mass
- 151.23 g/mol
Identifiers
CAS Registry Number
590-00-1
SMILES
CC=CC=CC(=O)O.[K]
InChI Key
OXPHNMOARHEBGH-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);
Names and Synonyms
- 2,4-Hexadienoic Acid, Potassium Salt (1:1) Synonym
- 2,4-Hexadienoic acid, potassium salt (1:1) Synonym
- 2,4-Hexadienoic acid, potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.23 g/mol | CAS Common Chemistry |
| 151.226 g/mol | RDKit | |
| 152.234 g/mol | chempirical lib | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.363 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [K].O=C(O)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=OXPHNMOARHEBGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | 2,4-Hexadienoic acid, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.8225 | RDKit |
| Molar Refractivity | 37.343799999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 151.016136176 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 = 151.23 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
