Back to Search
Molecule
1-Butyl-4-Methylpyridinium Hexafluorophosphate
CAS: 401788-99-6 · C10H16F6NP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 401788-99-6
- Molecular Formula
- C10H16F6NP
- Molecular Mass
- 295.21 g/mol
Identifiers
CAS Registry Number
401788-99-6
SMILES
CCCC[n+]1ccc(C)cc1.F[P-](F)(F)(F)(F)F
InChI Key
XBSZSSGZQFAUPF-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N.F6P/c1-3-4-7-11-8-5-10(2)6-9-11;1-7(2,3,4,5)6/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
Names and Synonyms
- 1-Butyl-4-Methylpyridinium Hexafluorophosphate Synonym
- Pyridinium, 1-butyl-4-methyl-, hexafluorophosphate(1-) (1:1) Synonym
- Pyridinium, 1-butyl-4-methyl-, hexafluorophosphate(1-) Synonym
- 1-Butyl-4-methylpyridinium hexafluorophosphate Synonym
- N-Butyl-4-methylpyridinium hexafluorophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.21 g/mol | CAS Common Chemistry |
| 295.20699999999994 g/mol | RDKit | |
| 295.207 g/mol | RDKit | |
| Canonical SMILES | [F-][P+5]([F-])([F-])([F-])([F-])[F-].C=1C=[N+](C=CC1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N.F6P/c1-3-4-7-11-8-5-10(2)6-9-11;1-7(2,3,4,5)6/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XBSZSSGZQFAUPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butyl-4-methylpyridinium hexafluorophosphate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.88 Ų | RDKit |
| LogP | 5.465020000000003 | RDKit |
| 5.465 | RDKit | |
| 5.42 | chempirical lib | |
| Molar Refractivity | 59.85000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 295.092455462 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 295.21 g/mol. Edit any field — others recompute live.
