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Molecule
Tetrabutylphosphonium Hydroxide
CAS: 14518-69-5 · C16H37OP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14518-69-5
- Molecular Formula
- C16H37OP
- Molecular Mass
- 276.44 g/mol
Identifiers
CAS Registry Number
14518-69-5
SMILES
CCCC[P+](CCCC)(CCCC)CCCC.[OH-]
InChI Key
DFQPZDGUFQJANM-UHFFFAOYSA-M
InChI
InChI=1S/C16H36P.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
- Tetrabutylphosphonium Hydroxide Synonym
- Phosphonium, tetrabutyl-, hydroxide (1:1) Synonym
- Phosphonium, tetrabutyl-, hydroxide Synonym
- Tetrabutylphosphonium hydroxide Synonym
- Tetra-n-butylphosphonium hydroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.44 g/mol | CAS Common Chemistry |
| 276.44499999999994 g/mol | RDKit | |
| 276.445 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [OH-].CCCC[P+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36P.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=DFQPZDGUFQJANM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetrabutylphosphonium 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 | 6.027600000000006 | RDKit |
| 6.0276 | RDKit | |
| Molar Refractivity | 87.95580000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 276.258202434 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
External Resources
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MW = 276.44 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
