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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.
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 |
