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Sodium Isobutyl Xanthate
CAS: 25306-75-6 | C5H10NaOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25306-75-6
Molecular Formula:
C5H10NaOS2
Molecular Mass:
173.26 g/mol
Names and Synonyms:
Sodium Isobutyl Xanthate
Carbonodithioic acid, O-(2-methylpropyl) ester, sodium salt (1:1)
Carbonic acid, dithio-, O-isobutyl ester, sodium salt
Carbonodithioic acid, O-(2-methylpropyl) ester, sodium salt
Sodium isobutyl xanthate
Z 14
Sodium O-isobutyl dithiocarbonate
Z 14 (xanthate)
SIBX (flotation agent)
SIBX
Identifiers:
SMILES:
CC(C)COC(=S)S.[Na]
InChI:
InChI=1S/C5H10OS2.Na/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.26 g/mol | CAS Common Chemistry |
| 173.258 g/mol | RDKit | |
| 173.00707622 g/mol | RDKit | |
| Canonical SMILES | [Na].S=C(S)OCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H10OS2.Na/c1-4(2)3-6-5(7)8;/h4H,3H2,1-2H3,(H,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=VEXIJLUQHUGSOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium isobutyl xanthate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.4929 | RDKit |
| Molar Refractivity | 48.12800000000002 | RDKit |
