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Cetrimonium Chloride

CAS: 112-02-7 | C19H42ClN

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 112-02-7
Molecular Formula: C19H42ClN
Molecular Weight: 320.005 g/mol

Names and Synonyms:

Cetrimonium Chloride
Nikkol CA-2350E
Lipoquad 16-29
Cationic Surfactant 1631
CM 29
CTAC CT-429
Quartamin 60W30
Saboquat
N-Palmityl-N,N,N-trimethylammonium chloride
Cation PB 300
Ammonyx CETAC 25
Nissan Cation PB 40R
Aliquat 1529
Cetyltrimethylammomium chloride
Catiogen TMR
CTAC 1
CA 2350
Adogen 444-29
Ammonyx Cetac
Dehyquart A-CE
Carsoquat CT 425
D 1631
Cationic 1631
Arquad 16-25
1631CL
CTACL
Genamin CTAC 50ET
Genamin CTAC 50
C 16TAC
CTAC 30KC
Protaquat CT 29
Catiogen TMP
Cetac 30
Incroquat CTC 30
Arquad 16-25LO
Arquad 16-26
Varisoft 300
Dehyquart A-CA
BP 40
Lebon TM 60
Quatramine C 16/29
Arquad 16-29W
Quartamin 60W
Ammonyx Cetac 30
HDTMA-Cl
Catinal CTC 70ET
Swanol CA 2350
Carsoquat CT 429
FSM 28
Arquad 16-25W
Pionin B 611
Arquad 16
N,N,N-Trimethyl-1-hexadecanaminium chloride
Surfroyal CTAC
CETAC
CTAC
Lebon TM 16
CTMA
Dodigen 1383
Adogen 444
Variquat E 228
Arquad 16-29
Palmityltrimethylammonium chloride
n-Hexadecyltrimethylammonium chloride
Nissan Cation PB 40
PB 40
Intexsan CTC 50
Intexsan CTC 29
Barquat CT 29
Genamin CTAC
Cation PB 40
Cetrimonium chloride
HTAC
Dehyquart A
Arquad 16-50
Trimethylcetylammonium chloride
Trimethylhexadecylammonium chloride
Morpan CHA
Intexan CTC 29
Cetyltrimethylammonium chloride
Aliquat 6
1-Hexadecanaminium, N,N,N-trimethyl-, chloride
Hexadecyltrimethylammonium chloride
Ammonium, hexadecyltrimethyl-, chloride
1-Hexadecanaminium, N,N,N-trimethyl-, chloride (1:1)

Identifiers:

SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;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

Physical Properties

Property Value Source
molecular_mass 320.01 g/mol Legacy Database
density 0.88 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Cetrimonium_chloride None Legacy Database
cas-canonical-smile [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C None Legacy Database
cas-density 0.88 g/cm3 @ Temp: 60 °C None Legacy Database
cas-inchi InChI=1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1 None Legacy Database
cas-inchi-key InChIKey=WOWHHFRSBJGXCM-UHFFFAOYSA-M None Legacy Database
cas-melting-point 70 °C None Legacy Database
cas-name Hexadecyltrimethylammonium chloride None Legacy Database
wikipedia-name Cetrimonium chloride None Legacy Database
LogP 3.177900000000001 RDKit

Molecular

Property Value Source
Molecular Weight 320.005 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 319.30057802399995 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 21 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 0 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 15 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 0.0 Ų RDKit

Molar

Property Value Source
Molar Refractivity 93.21140000000008 RDKit

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