Product Name

  • Name

    Cetylpyridinium chloride monohydrate

  • EINECS 204-593-9
  • CAS No. 6004-24-6
  • Density
  • Solubility soluble in water
  • Melting Point 81-84 °C
  • Formula C21H40ClNO
  • Boiling Point
  • Molecular Weight 358.07
  • Flash Point
  • Transport Information UN 2811 6.1/PG 1
  • Appearance white to light beige powder
  • Safety 28-36/37-45-7/9-61-26-36
  • Risk Codes 25-26-38-50/53-36/37/38
  • Molecular Structure Molecular Structure of 6004-24-6 (Cetylpyridinium chloride monohydrate)
  • Hazard Symbols VeryT+,DangerousN,IrritantXi
  • Synonyms Pyridinium,1-hexadecyl-, chloride, monohydrate (8CI,9CI);Cetylpyridinium chloridemonohydrate;N-Hexadecylpyridiniumchloride monohydrate;1-Hexadecylpyridinium chloride hydrate (1:1:1);pyridinium, 1-hexadecyl-, chloride, hydrate (1:1:1);
  • PSA 13.11000
  • LogP 3.39510

Synthetic route

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

zinc(II) chloride
7646-85-7

zinc(II) chloride

[N-hexadecylpyridinium]2[ZnCl4]

[N-hexadecylpyridinium]2[ZnCl4]

Conditions
ConditionsYield
In acetonitrile ZnCl2 added to warm soln. of pyridinium chloride in MeCN; mixt. heated to reflux for 30 min; mixt. cooled to room temp.; elem. anal.;88%
aqueous cadmium chloride

aqueous cadmium chloride

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

[N-hexadecylpyridinium]2[CdCl4]

[N-hexadecylpyridinium]2[CdCl4]

Conditions
ConditionsYield
In methanol CdCl2 added to warm soln. of pyridinium chloride in MeOH; mixt. heated to reflux for 2.5 h; soln. left to cool to room temp.; ppt. filtered; washed (Et2O); dried (vac.); mother liquor slowly evapd.;elem. anal.;75%
5K(1+)*IW6O24(5-)*6H2O=K5{IW6O24}*6H2O

5K(1+)*IW6O24(5-)*6H2O=K5{IW6O24}*6H2O

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

4C5H5N(CH2)15CH3(1+)*K(1+)*IW6O24(5-)={C5H5N(CH2)15CH3}4K{IW6O24}

4C5H5N(CH2)15CH3(1+)*K(1+)*IW6O24(5-)={C5H5N(CH2)15CH3}4K{IW6O24}

Conditions
ConditionsYield
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;
5K(1+)*IMo6O24(5-)*6H2O=K5{IMo6O24}*6H2O

5K(1+)*IMo6O24(5-)*6H2O=K5{IMo6O24}*6H2O

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

4C5H5N(CH2)15CH3(1+)*K(1+)*IMo6O24(5-)={C5H5N(CH2)15CH3}4K{IMo6O24}

4C5H5N(CH2)15CH3(1+)*K(1+)*IMo6O24(5-)={C5H5N(CH2)15CH3}4K{IMo6O24}

Conditions
ConditionsYield
In water stirred, pptn.; filtered off, washed (water), dried (vac.); elem. anal.;
molybdophosphoric acid hydrate

molybdophosphoric acid hydrate

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

[π-C5H5N(+)(CH2)15CH3]3(PMo12O40)(3-)

[π-C5H5N(+)(CH2)15CH3]3(PMo12O40)(3-)

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to Mo-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
tungstophosphoric acid *15.4 H2O

tungstophosphoric acid *15.4 H2O

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

dihydrogen peroxide
7722-84-1

dihydrogen peroxide

tris(N-hexadecylpyridinium) tetrakis(oxodiperoxotungsto)phosphate

tris(N-hexadecylpyridinium) tetrakis(oxodiperoxotungsto)phosphate

Conditions
ConditionsYield
In water a soln. of H2O2 added to a soln. of W compd., stirred at room temp. for 0.5 h, a soln. of N compd. added; filtered, washed (H2O), dried (air);
...Expand
dodecatungstophosphoric acid hydrate

dodecatungstophosphoric acid hydrate

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

tris(cetylpyridinium) 12-tungstophosphate

tris(cetylpyridinium) 12-tungstophosphate

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*SmW10O36(9-)*99H2O = Na7H2(SmW10O36)*99H2O

7Na(1+)*2H(1+)*SmW10O36(9-)*99H2O = Na7H2(SmW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[SmW10O36](9-)=[CH3(CH2)15NC5H5]7H2[SmW10O36]

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[SmW10O36](9-)=[CH3(CH2)15NC5H5]7H2[SmW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*DyW10O36(9-)*99H2O = Na7H2(DyW10O36)*99H2O

7Na(1+)*2H(1+)*DyW10O36(9-)*99H2O = Na7H2(DyW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[DyW10O36](9-)=[CH3(CH2)15NC5H5]7H2[DyW10O36]

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[DyW10O36](9-)=[CH3(CH2)15NC5H5]7H2[DyW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*EuW10O36(9-)*99H2O = Na7H2(EuW10O36)*99H2O

7Na(1+)*2H(1+)*EuW10O36(9-)*99H2O = Na7H2(EuW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[EuW10O36](9-)=[CH3(CH2)15NC5H5]7H2[EuW10O36]

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[EuW10O36](9-)=[CH3(CH2)15NC5H5]7H2[EuW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*GdW10O36(9-)*99H2O = Na7H2(GdW10O36)*99H2O

7Na(1+)*2H(1+)*GdW10O36(9-)*99H2O = Na7H2(GdW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[GdW10O36](9-)=[CH3(CH2)15NC5H5]7H2[GdW10O36]

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[GdW10O36](9-)=[CH3(CH2)15NC5H5]7H2[GdW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*LaW10O36(9-)*99H2O = Na7H2(LaW10O36)*99H2O

7Na(1+)*2H(1+)*LaW10O36(9-)*99H2O = Na7H2(LaW10O36)*99H2O

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[LaW10O36](9-)=[CH3(CH2)15NC5H5]7H2[LaW10O36]

7[CH3(CH2)15NC5H5](1+)*2H(1+)*[LaW10O36](9-)=[CH3(CH2)15NC5H5]7H2[LaW10O36]

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

12-molybdophosphoric acid

12-molybdophosphoric acid

water
7732-18-5

water

3C21H38N(1+)*PMo12O40(3-)*H2O=(C21H38N)3PMo12O40*H2O

3C21H38N(1+)*PMo12O40(3-)*H2O=(C21H38N)3PMo12O40*H2O

Conditions
ConditionsYield
In ethanol; water hexadecylpyridium chloride in ethanol added to heteropolyacid in water; washed with water, ethanol and diethyl ether, elem. anal.;
...Expand
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

4Na(1+)*W10O32(4-) = Na4W10O32

4Na(1+)*W10O32(4-) = Na4W10O32

4(C5H5N(CH2)15CH3)(1+)*W10O32(4-) = (C5H5N(CH2)15CH3)4W10O32

4(C5H5N(CH2)15CH3)(1+)*W10O32(4-) = (C5H5N(CH2)15CH3)4W10O32

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

7Na(1+)*2H(1+)*NdW10O36(9-)*99H2O = Na7H2(NdW10O36)*99H2O

7Na(1+)*2H(1+)*NdW10O36(9-)*99H2O = Na7H2(NdW10O36)*99H2O

7C5H5N(CH2)15CH3(1+)*2H(1+)*NdW10O36(9-) = (C5H5N(CH2)15CH3)7H2NdW10O36

7C5H5N(CH2)15CH3(1+)*2H(1+)*NdW10O36(9-) = (C5H5N(CH2)15CH3)7H2NdW10O36

Conditions
ConditionsYield
In water at room temp. soln. of 1-hexadecylpyridinium chloride added dropwise to stirred W-polyacid soln. (distd. H2O); stirred for 2 h; pptd.; filtered, washed (distd. H2O), dried in vacuo;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

K6P2W18O66*10H2O

K6P2W18O66*10H2O

(cetylpyridinium)6P2W18O62

(cetylpyridinium)6P2W18O62

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

H2LaNa7O36W10*(x)H2O

H2LaNa7O36W10*(x)H2O

(cetylpyridinium)7H2LaW10O36

(cetylpyridinium)7H2LaW10O36

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

H2HoNa7O36W10*(x)H2O

H2HoNa7O36W10*(x)H2O

(cetylpyridinium)7H2HoW10O36

(cetylpyridinium)7H2HoW10O36

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

GdH2Na7O36W10*(x)H2O

GdH2Na7O36W10*(x)H2O

(cetylpyridinium)7H2GdW10O36

(cetylpyridinium)7H2GdW10O36

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

Na5BT

Na5BT

(cetylpyridinium)5BW12O40

(cetylpyridinium)5BW12O40

Conditions
ConditionsYield
In water org.-compd. soln. dropwise addn. to W-compd. soln. on stirring (20°C, 2 h); ppt. filtration, washing (water), drying (vac.); elem. anal.;
sodium molybdate dihydrate
7631-95-0

sodium molybdate dihydrate

1-hexadecylpyridinium chloride monohydrate
6004-24-6

1-hexadecylpyridinium chloride monohydrate

hexadecylpyridinium α-octamolybdate

hexadecylpyridinium α-octamolybdate

Conditions
ConditionsYield
With HCl In ethanol; water Na2MoO4*2H2O dissolved in H2O, pH adjusted to 3.0-4.5 with 6 M HCl; H2O/EtOH soln. of C16H33NC5H5Cl*H2O added, stirred for 10 min; suspension filtered, dried in dark; hot MeCN soln. kept at 315 K; elem. anal.;

Cetylpyridinium chloride monohydrate Specification

The Cetylpyridinium chloride monohydrate, with the CAS registry number 6004-24-6 and EINECS registry number 204-593-9, has the systematic name of 1-hexadecylpyridinium chloride hydrate (1:1:1). And the molecular formula of this chemical is C21H40ClNO. It is a kind of white to light beige powder, and belongs to the following product categories: Heterocyclic Quarternary Ammonium Salts (Surfactants); Analytical Chemistry; Cationic Surfactants; Functional Materials; Ion Association; Pyridinium Compounds; Surfactants. In addition, it can be stored at room temperature.

The physical properties of Cetylpyridinium chloride monohydrate are as following: (1)ACD/LogP: 1.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.7; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 11.52; (6)ACD/BCF (pH 7.4): 11.52; (7)ACD/KOC (pH 5.5): 200.21; (8)ACD/KOC (pH 7.4): 200.21; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 3.88 Å2.

Preparation of Cetylpyridinium chloride monohydrate: Heat cetyl chloride and pyridine in oil bath, and add acetone. Heat the mixture in water bath until it is dissolved, and let it cool down in the room temperature. Then the product is obtained.

Uses of Cetylpyridinium chloride monohydrate: It is a cationic bactericidal surfactant,and usually used as a topical antiseptic for skin, wounds, mucous membranes, instruments. And it is also used as a component in mouthwash and lozenges.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Keep container tightly closed and in a well-ventilated place; Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O.[n+]1(ccccc1)CCCCCCCCCCCCCCCC
(2)InChI: InChI=1/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1
(3)InChIKey: NFCRBQADEGXVDL-REWHXWOFAE

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 100mg/kg (100mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
guinea pig LDLo intraperitoneal 5mg/kg (5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
mouse LDLo intraperitoneal 3mg/kg (3mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo intraperitoneal 5mg/kg (5mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo intravenous 20mg/kg (20mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo oral 400mg/kg (400mg/kg) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rabbit LDLo subcutaneous 200mg/kg (200mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.
rat LDLo intraperitoneal 15mg/kg (15mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of Pharmacology and Experimental Therapeutics. Vol. 74, Pg. 401, 1942.

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