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Methyltributylammonium Chloride
CAS: 56375-79-2 | C13H30ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56375-79-2
Molecular Formula:
C13H30ClN
Molecular Mass:
235.84 g/mol
Names and Synonyms:
Methyltributylammonium Chloride
1-Butanaminium, N,N-dibutyl-N-methyl-, chloride (1:1)
1-Butanaminium, N,N-dibutyl-N-methyl-, chloride
Methyltributylammonium chloride
Tributylmethylammonium chloride
Aliquat 175
N-Methyl-N,N,N-tributylammonium chloride
Identifiers:
SMILES:
CCCC[N+](C)(CCCC)CCCC.[Cl-]
InChI:
InChI=1S/C13H30N.ClH/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
108-110 °C @ Solvent: Ethyl acetate
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 | 235.84 g/mol | CAS Common Chemistry |
| 235.84299999999993 g/mol | RDKit | |
| 235.20667763999998 g/mol | RDKit | |
| Canonical SMILES | [Cl-].CCCC[N+](C)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.ClH/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=IPILPUZVTYHGIL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 108-110 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Methyltributylammonium chloride | 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 |
