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Decyltrimethylammonium Bromide
CAS: 2082-84-0 | C13H30BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2082-84-0
Molecular Formula:
C13H30BrN
Molecular Mass:
280.29 g/mol
Names and Synonyms:
Decyltrimethylammonium Bromide
1-Decanaminium, N,N,N-trimethyl-, bromide (1:1)
Ammonium, decyltrimethyl-, bromide
1-Decanaminium, N,N,N-trimethyl-, bromide
Decyltrimethylammonium bromide
n-Decyltrimethylammonium bromide
N,N,N-Trimethyl-1-decanaminium bromide
N,N,N-Trimethyldecylammonium bromide
DTAB
FSM 20
Trimethyldecylammonium bromide
DeTAB
N-Decyl-N,N,N-trimethylammonium bromide
Identifiers:
SMILES:
CCCCCCCCCC[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
Key Properties
Melting Point
233-235 °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 |
| 280.294 g/mol | RDKit | |
| 279.15616206 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.BrH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLMFYJJFUUUCRZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 233-235 °C | CAS Common Chemistry |
| Name | Decyltrimethylammonium bromide | 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 |
