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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 3.1879000000000017 RDKit
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

Molar

Property Value Source
Molar Refractivity 98.96540000000009 RDKit

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