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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 Weight:
151.226 g/mol
Names and Synonyms:
2,4-Hexadienoic Acid, Potassium Salt (1:1)
2,4-Hexadienoic acid, potassium salt (1:1)
2,4-Hexadienoic acid, potassium salt
Identifiers:
SMILES:
CC=CC=CC(=O)O.[K]
InChI:
InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(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 | 151.23 g/mol | Legacy Database |
| density | 1.36 g/cm³ | Legacy Database | |
| cas-canonical-smile | [K].O=C(O)C=CC=CC | Legacy Database | |
| cas-density | 1.363 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8); | Legacy Database | |
| cas-inchi-key | InChIKey=OXPHNMOARHEBGH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 270 °C | Legacy Database | |
| cas-name | 2,4-Hexadienoic acid, potassium salt (1:1) | Legacy Database | |
| LogP | 0.8225 | RDKit | |
| Molecular | Molecular Weight | 151.226 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.016136176 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 37.343799999999995 | RDKit |
