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1-Butanaminium, N,N,N-Tributyl-, Fluoride, Hydrate (1:1:3)
CAS: 87749-50-6 | C16H42FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87749-50-6
Molecular Formula:
C16H42FNO3
Molecular Mass:
315.51 g/mol
Names and Synonyms:
1-Butanaminium, N,N,N-Tributyl-, Fluoride, Hydrate (1:1:3)
1-Butanaminium, N,N,N-tributyl-, fluoride, hydrate (1:1:3)
1-Butanaminium, N,N,N-tributyl-, fluoride, trihydrate
Tetrabutylammonium fluoride trihydrate
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.O.O.O.[F-]
InChI:
InChI=1S/C16H36N.FH.3H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h5-16H2,1-4H3;1H;3*1H2/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 | 315.51 g/mol | CAS Common Chemistry |
| 315.514 g/mol | RDKit | |
| 315.314872424 g/mol | RDKit | |
| Canonical SMILES | [F-].O.CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.FH.3H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;/h5-16H2,1-4H3;1H;3*1H2/q+1;;;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VEPTXBCIDSFGBF-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Butanaminium, N,N,N-tributyl-, fluoride, hydrate (1:1:3) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.5 Ų | RDKit |
| LogP | -0.46649999999999836 | RDKit |
| Molar Refractivity | 90.20180000000005 | RDKit |
