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1-Butanaminium, N,N-Dibutyl-N-Methyl-, Bromide (1:1)
CAS: 37026-88-3 | C13H30BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37026-88-3
Molecular Formula:
C13H30BrN
Molecular Mass:
280.29 g/mol
Names and Synonyms:
1-Butanaminium, N,N-Dibutyl-N-Methyl-, Bromide (1:1)
1-Butanaminium, N,N-dibutyl-N-methyl-, bromide (1:1)
1-Butanaminium, N,N-dibutyl-N-methyl-, bromide
Tributylmethylammonium bromide
Methyltributylammonium bromide
N-Methyl-N,N,N-tributylammonium bromide
Identifiers:
SMILES:
CCCC[N+](C)(CCCC)CCCC.[Br-]
InChI:
InChI=1S/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
120.5-121.5 °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 | 280.29 g/mol | CAS Common Chemistry |
| 280.2939999999999 g/mol | RDKit | |
| 279.15616206 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCC[N+](C)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.BrH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DHAWHVVWUNNONG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 120.5-121.5 °C | CAS Common Chemistry |
| Name | 1-Butanaminium, N,N-dibutyl-N-methyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8373000000000008 | RDKit |
| Molar Refractivity | 65.50940000000007 | RDKit |
