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Benzyldodecyldimethylammonium Chloride
CAS: 139-07-1 | C21H38ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139-07-1
Molecular Formula:
C21H38ClN
Molecular Weight:
339.995 g/mol
Names and Synonyms:
Benzyldodecyldimethylammonium Chloride
Dimethyldodecylbenzylammonium chloride
Benzyllauryldimethylammonium chloride
Benzyldimethyllaurylammonium chloride
N-Dodecyl-N,N-dimethylbenzenemethanaminium chloride
Vantoc CL
Noramium DA 50
Lauryldimethylbenzylammonium chloride
Dodecyldimethylbenzylammonium chloride
Dodecylbenzyldimethylammonium chloride
Dimethylbenzyldodecylammonium chloride
Catigene OM
Benzododecinium chloride
Bas 2631
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride
Ammonium, benzyldodecyldimethyl-, chloride
Benzyldodecyldimethylammonium chloride
Benzenemethanaminium, N-dodecyl-N,N-dimethyl-, chloride (1:1)
QBA 1211S
D 1227
BTC 1218-50
Cationic Surfactant 1227
BAC 12
Germicide 1227
BenzylQUAT?
Surfactant 1227
Accelerator 1227
Catiogen BC 50
N-Lauryl-N,N-dimethyl-N-benzylammonium chloride
Pionin B 231
Leveling Agent 1227
Cationic 1227
Croda N-Dodecyl
Katamin AB 18
Lauralkonium chloride
QBA 1211
Texnol R 5
Catinal CB 50
Retarder N
Loraquat B 50
Catiogen PAN
Tetranil BC 80
Rewoquat B 50
Dimethyllaurylbenzylammonium chloride
Swanol CA 101
Zephirol
Orthosan HM
Rolcril
Dimethylaurylbenzylammonium chloride
Swanol CA 100
Catiolite BC 50
DYK 1125
N-Dodecyl-N,N-dimethyl-N-benzylammonium chloride
N-Benzyl-N-dodecyl-N,N-dimethylammonium chloride
Dehyquart LDB
Dimethylbenzyllaurylammonium chloride
Benzyldimethyldodecylammonium chloride
Cequartyl A
Laurylbenzyldimethylammonium chloride
Lauryl benzalkonium chloride
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI:
InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 340.00 g/mol | Legacy Database |
| cas-canonical-smile | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCC None | Legacy Database |
| cas-inchi | InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1 None | Legacy Database |
| cas-inchi-key | InChIKey=JBIROUFYLSSYDX-UHFFFAOYSA-M None | Legacy Database |
| cas-melting-point | 42 °C None | Legacy Database |
| cas-name | Benzyldodecyldimethylammonium chloride None | Legacy Database |
| LogP | 3.1879000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 339.995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 339.269277896 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 23 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 13 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 98.96540000000009 | RDKit |
