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Molecule
Potassium Butyl Xanthate
CAS: 871-58-9 · C5H10KOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 871-58-9
- Molecular Formula
- C5H10KOS2
- Molecular Mass
- 189.37 g/mol
Identifiers
CAS Registry Number
871-58-9
SMILES
CCCCOC(=S)S.[K]
InChI Key
KSVBYVVJHHRFPJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H10OS2.K/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);
Names and Synonyms
- Potassium Butyl Xanthate Common Name
- Carbonodithioic acid, O-butyl ester, potassium salt (1:1) Synonym
- Carbonic acid, dithio-, O-butyl ester, potassium salt Synonym
- Carbonodithioic acid, O-butyl ester, potassium salt Synonym
- Xanthic acid, butyl-, potassium salt Synonym
- Butyl potassium xanthate Synonym
- Potassium butyl xanthate Synonym
- Potassium butylxanthogenate Synonym
- Potassium O-butyl xanthate Synonym
- Potassium O-butyl dithiocarbonate Synonym
- Potassium n-butylxanthate Synonym
- Butyl potassium xanthogenate Synonym
- O-Butyl potassium dithiocarbonate Synonym
- Potassium butyl dithiocarbonate Synonym
- Potassium O-n-butyl xanthate Synonym
- Potassium O-butyl carbonodithioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.37 g/mol | CAS Common Chemistry |
| 189.36599999999999 g/mol | RDKit | |
| 189.366 g/mol | RDKit | |
| 190.36 g/mol | chempirical lib | |
| Canonical SMILES | [K].S=C(S)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS2.K/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=KSVBYVVJHHRFPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C (decomp) | CAS Common Chemistry |
| Name | Potassium butyl xanthate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.637 | RDKit |
| Molar Refractivity | 48.19800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 188.98101362 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 189.37 g/mol. Edit any field — others recompute live.
