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Hexadecyltributylphosphonium Bromide
CAS: 14937-45-2 | C28H60BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14937-45-2
Molecular Formula:
C28H60BrP
Molecular Mass:
507.67 g/mol
Names and Synonyms:
Hexadecyltributylphosphonium Bromide
Phosphonium, tributylhexadecyl-, bromide (1:1)
Phosphonium, tributylhexadecyl-, bromide
Tributylhexadecylphosphonium bromide
Hexadecyltributylphosphonium bromide
Cetyltributylphosphonium bromide
Tributylcetylphosphonium bromide
PX 416B
TBHDPB
Cyphos IL 162
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.67 g/mol | CAS Common Chemistry |
| 507.6660000000004 g/mol | RDKit | |
| 506.36160064999996 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 |
| Molar Refractivity | 141.42399999999995 | RDKit |
