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Tetrabutylammonium Hydrogen Sulfate
CAS: 32503-27-8 | C16H37NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32503-27-8
Molecular Formula:
C16H37NO4S
Molecular Mass:
339.54 g/mol
Names and Synonyms:
Tetrabutylammonium Hydrogen Sulfate
1-Butanaminium, N,N,N-tributyl-, sulfate (1:1)
Tetra-n-butylammonium hydrogen sulfate
TBAHS-MB
Ammonium, tetrabutyl-, sulfate (1:1)
Tetrabutylammonium hydrogen sulfate
Tetrabutylammonium bisulfate
Tetrabutylammonium hydrosulfate
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O
InChI:
InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
Key Properties
Melting Point
170-171 °C
CAS Common Chemistry
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 | 339.54 g/mol | CAS Common Chemistry |
| 339.542 g/mol | RDKit | |
| 339.24432966399996 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHFJWMWCIHQNCP-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 170-171 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium hydrogen sulfate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 4.008200000000003 | RDKit |
| Molar Refractivity | 91.68640000000009 | RDKit |
