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Molecule
Hexadecyltributylphosphonium Bromide
CAS: 14937-45-2 · C28H60BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14937-45-2
- Molecular Formula
- C28H60BrP
- Molecular Mass
- 507.67 g/mol
Identifiers
CAS Registry Number
14937-45-2
SMILES
CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChI Key
RYVBINGWVJJDPU-UHFFFAOYSA-M
InChI
InChI=1S/C28H60P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Hexadecyltributylphosphonium Bromide Common Name
- Phosphonium, tributylhexadecyl-, bromide (1:1) Synonym
- Phosphonium, tributylhexadecyl-, bromide Synonym
- Tributylhexadecylphosphonium bromide Synonym
- Hexadecyltributylphosphonium bromide Synonym
- Cetyltributylphosphonium bromide Synonym
- Tributylcetylphosphonium bromide Synonym
- PX 416B Synonym
- TBHDPB Synonym
- Cyphos IL 162 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.67 g/mol | CAS Common Chemistry |
| 507.6660000000004 g/mol | RDKit | |
| 507.666 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H60P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYVBINGWVJJDPU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Hexadecyltributylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.889600000000009 | RDKit |
| 7.8896 | RDKit | |
| Molar Refractivity | 141.42399999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 506.36160064999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 507.67 g/mol. Edit any field — others recompute live.
