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Molecule
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
Identifiers
CAS Registry Number
32503-27-8
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O
InChI Key
SHFJWMWCIHQNCP-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrabutylammonium Hydrogen Sulfate Common Name
- 1-Butanaminium, N,N,N-tributyl-, sulfate (1:1) Synonym
- Tetra-n-butylammonium hydrogen sulfate Synonym
- TBAHS-MB Synonym
- Ammonium, tetrabutyl-, sulfate (1:1) Synonym
- Tetrabutylammonium hydrogen sulfate Synonym
- Tetrabutylammonium bisulfate Synonym
- Tetrabutylammonium hydrosulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.54 g/mol | CAS Common Chemistry |
| 339.542 g/mol | RDKit | |
| 339.535 g/mol | chempirical lib | |
| 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 |
| 4.0082 | RDKit | |
| Molar Refractivity | 91.68640000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 339.24432966399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 339.54 g/mol. Edit any field — others recompute live.
