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Molecule
Tetrabutylammonium Hydroxide
CAS: 2052-49-5 · C16H37NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2052-49-5
- Molecular Formula
- C16H37NO
- Molecular Mass
- 259.48 g/mol
Identifiers
CAS Registry Number
2052-49-5
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.[OH-]
InChI Key
VDZOOKBUILJEDG-UHFFFAOYSA-M
InChI
InChI=1S/C16H36N.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H2/q+1;/p-1
Names and Synonyms
- Tetrabutylammonium Hydroxide Synonym
- 1-Butanaminium, N,N,N-tributyl-, hydroxide (1:1) Synonym
- Ammonium, tetrabutyl-, hydroxide Synonym
- Tetrabutylammonium hydroxide Synonym
- 1-Butanaminium, N,N,N-tributyl-, hydroxide Synonym
- Tetra-n-butylammonium hydroxide Synonym
- TBAH 40 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.48 g/mol | CAS Common Chemistry |
| 259.4779999999999 g/mol | RDKit | |
| 259.478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrabutylammonium_hydroxide | CAS Common Chemistry |
| Canonical SMILES | [OH-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H2/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDZOOKBUILJEDG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 26-28 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium hydroxide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.0 Ų | RDKit |
| LogP | 4.826800000000005 | RDKit |
| 4.8268 | RDKit | |
| Molar Refractivity | 81.29620000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.287514804 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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.
External Resources
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MW = 259.48 g/mol. Edit any field — others recompute live.
