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Molecule
Tetrabutylammonium Dihydrogen Phosphate
CAS: 5574-97-0 · C16H38NO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5574-97-0
- Molecular Formula
- C16H38NO4P
- Molecular Mass
- 339.46 g/mol
Identifiers
CAS Registry Number
5574-97-0
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])(O)O
InChI Key
ARRNBPCNZJXHRJ-UHFFFAOYSA-M
InChI
InChI=1S/C16H36N.H3O4P/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;(H3,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Tetrabutylammonium Dihydrogen Phosphate Synonym
- 1-Butanaminium, N,N,N-tributyl-, phosphate (1:1) Synonym
- Ammonium, tetrabutyl-, phosphate (1:1) Synonym
- Tetrabutylammonium dihydrogen phosphate Synonym
- Tetrabutylammonium phosphate Synonym
- TBAP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.46 g/mol | CAS Common Chemistry |
| 339.45699999999994 g/mol | RDKit | |
| 339.457 g/mol | RDKit | |
| Canonical SMILES | O=P([O-])(O)O.CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.H3O4P/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;(H3,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARRNBPCNZJXHRJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetrabutylammonium dihydrogen phosphate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.59 Ų | RDKit |
| LogP | 3.443000000000003 | RDKit |
| 3.443 | RDKit | |
| Molar Refractivity | 91.40450000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 339.2538453259999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 339.46 g/mol. Edit any field — others recompute live.
