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Tetra-N-Butylammonium Iodide
CAS: 311-28-4 | C16H36IN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
311-28-4
Molecular Formula:
C16H36IN
Molecular Mass:
369.37 g/mol
Names and Synonyms:
Tetra-N-Butylammonium Iodide
1-Butanaminium, N,N,N-tributyl-, iodide (1:1)
Ammonium, tetrabutyl-, iodide
Tetrabutylammonium iodide
1-Butanaminium, N,N,N-tributyl-, iodide
Tetra-n-butylammonium iodide
Identifiers:
SMILES:
CCCC[N+](CCCC)(CCCC)CCCC.[I-]
InChI:
InChI=1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
144-145 °C
CAS Common Chemistry
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 | 369.37 g/mol | CAS Common Chemistry |
| 369.3749999999999 g/mol | RDKit | |
| 369.18924815199995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetra-n-butylammonium_iodide | CAS Common Chemistry |
| Canonical SMILES | [I-].CCCC[N+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36N.HI/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DPKBAXPHAYBPRL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | Tetrabutylammonium iodide | CAS Common Chemistry |
| Tetra-n-butylammonium iodide | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.007600000000001 | RDKit |
| Molar Refractivity | 79.36040000000008 | RDKit |
