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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 Mass:
320.01 g/mol
Names and Synonyms:
Cetrimonium Chloride
1-Hexadecanaminium, N,N,N-trimethyl-, chloride (1:1)
Ammonium, hexadecyltrimethyl-, chloride
Hexadecyltrimethylammonium chloride
1-Hexadecanaminium, N,N,N-trimethyl-, chloride
Aliquat 6
Cetyltrimethylammonium chloride
Intexan CTC 29
Morpan CHA
Trimethylhexadecylammonium chloride
Trimethylcetylammonium chloride
Arquad 16-50
Dehyquart A
HTAC
Cetrimonium chloride
Cation PB 40
Genamin CTAC
Barquat CT 29
Intexsan CTC 29
Intexsan CTC 50
PB 40
Nissan Cation PB 40
n-Hexadecyltrimethylammonium chloride
Palmityltrimethylammonium chloride
Arquad 16-29
Variquat E 228
Adogen 444
Dodigen 1383
CTMA
Lebon TM 16
CTAC
CETAC
Surfroyal CTAC
N,N,N-Trimethyl-1-hexadecanaminium chloride
Arquad 16
Pionin B 611
Arquad 16-25W
FSM 28
Carsoquat CT 429
Swanol CA 2350
Catinal CTC 70ET
HDTMA-Cl
Ammonyx Cetac 30
Quartamin 60W
Arquad 16-29W
Quatramine C 16/29
Lebon TM 60
BP 40
Dehyquart A-CA
Varisoft 300
Arquad 16-26
Arquad 16-25LO
Incroquat CTC 30
Cetac 30
Catiogen TMP
Protaquat CT 29
CTAC 30KC
C 16TAC
Genamin CTAC 50
Genamin CTAC 50ET
CTACL
1631CL
Arquad 16-25
Cationic 1631
D 1631
Carsoquat CT 425
Dehyquart A-CE
Ammonyx Cetac
Adogen 444-29
CA 2350
CTAC 1
Catiogen TMR
Cetyltrimethylammomium chloride
Aliquat 1529
Nissan Cation PB 40R
Ammonyx CETAC 25
Cation PB 300
N-Palmityl-N,N,N-trimethylammonium chloride
Saboquat
Quartamin 60W30
CTAC CT-429
CM 29
Cationic Surfactant 1631
Lipoquad 16-29
Nikkol CA-2350E
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
Key Properties
Melting Point
70 °C
CAS Common Chemistry
Density
0.88 g/cm³
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 | 320.01 g/mol | CAS Common Chemistry |
| 320.005 g/mol | RDKit | |
| 319.30057802399995 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.88 g/cm3 @ Temp: 60 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cetrimonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WOWHHFRSBJGXCM-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Hexadecyltrimethylammonium chloride | CAS Common Chemistry |
| Cetrimonium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.177900000000001 | RDKit |
| Molar Refractivity | 93.21140000000008 | RDKit |
