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Molecule
Potassium Cinnamate
CAS: 16089-48-8 · C9H8KO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16089-48-8
- Molecular Formula
- C9H8KO2
- Molecular Mass
- 187.26 g/mol
Identifiers
CAS Registry Number
16089-48-8
SMILES
O=C(O)C=Cc1ccccc1.[K]
InChI Key
HCFOYBNXMYSROO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2.K/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11);
Names and Synonyms
- Potassium Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, potassium salt (1:1) Synonym
- Cinnamic acid, potassium salt Synonym
- 2-Propenoic acid, 3-phenyl-, potassium salt Synonym
- Potassium cinnamate Synonym
- 3-Phenyl-2-propenoic acid potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.26 g/mol | CAS Common Chemistry |
| 187.25900000000001 g/mol | RDKit | |
| 187.259 g/mol | RDKit | |
| 188.267 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2.K/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=HCFOYBNXMYSROO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.4036 | RDKit |
| 1.33 | chempirical lib | |
| Molar Refractivity | 48.865800000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.016136176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 187.26 g/mol. Edit any field — others recompute live.
