Product Name

  • Name

    Bisoctyl dimethyl ammonium chloride

  • EINECS 226-901-0
  • CAS No. 5538-94-3
  • Article Data10
  • CAS DataBase
  • Density 0.889g/mLat 25°C
  • Solubility 250mg/L at 25℃
  • Melting Point 89°C (dec.)(lit.)
  • Formula C18H40ClN
  • Boiling Point 1090°C(lit.)
  • Molecular Weight 305.975
  • Flash Point −26°F
  • Transport Information
  • Appearance liquid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 5538-94-3 (Bisoctyl dimethyl ammonium chloride)
  • Hazard Symbols
  • Synonyms 1-Octanaminium,N,N-dimethyl-N-octyl-, chloride (9CI);Ammonium, dimethyldioctyl-, chloride(8CI);Dimethyldioctylammonium chloride (7CI);AQ 208;Bardac LF;Bardac LF 18;Bardac LF 80;Dioctyldimethylammonium chloride;Dodigen 2617;HOE-S 2617;LF80;Pentonium DO 50;Querton 28CL;Querton 28CL50;RC 5626;Swanol CA 3080;
  • PSA 0.00000
  • LogP 2.78780

Synthetic route

methylene chloride
74-87-3

methylene chloride

methyldioctylamine
4455-26-9

methyldioctylamine

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

Conditions
ConditionsYield
With ethyl acetate at 80℃;
[DMDOA][OH]

[DMDOA][OH]

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

Conditions
ConditionsYield
With hydrogenchloride In water
1-Chlorooctane
111-85-3

1-Chlorooctane

N,N-dimethyloctanamide
7378-99-6

N,N-dimethyloctanamide

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

Conditions
ConditionsYield
at 130℃; for 4h; Temperature; Autoclave;
methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl]amino]sulfonyl]benzoate sodium salt
144550-36-7

methyl 4-iodo-2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino] carbonyl]amino]sulfonyl]benzoate sodium salt

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

dioctyldimethylammonium ((5-iodo-2-(methoxycarbonyl)phenyl)sulfonyl)((4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl)amidate

dioctyldimethylammonium ((5-iodo-2-(methoxycarbonyl)phenyl)sulfonyl)((4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl)amidate

Conditions
ConditionsYield
In water at 40℃;85%
CH(COC4H3NC6H2(O(CH2)15CH3)3)2BF2

CH(COC4H3NC6H2(O(CH2)15CH3)3)2BF2

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

C18H40N(1+)*C119H209BClF2N2O8(1-)

C18H40N(1+)*C119H209BClF2N2O8(1-)

Conditions
ConditionsYield
In 1,4-dioxane Heating;81%
C54H106O18

C54H106O18

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

C18H40N(1+)*C54H105O18(1-)

C18H40N(1+)*C54H105O18(1-)

Conditions
ConditionsYield
With potassium hydroxide In water pH=7;
iron(III) chloride

iron(III) chloride

N,N-dimethyl-N,N-dioctylammonium chloride
5538-94-3

N,N-dimethyl-N,N-dioctylammonium chloride

Cl4Fe(1-)*C18H40N(1+)
1579250-84-2

Cl4Fe(1-)*C18H40N(1+)

Conditions
ConditionsYield
at 100℃; for 6h;
at 100℃; for 6h;

Bisoctyl dimethyl ammonium chloride Consensus Reports

EPA FIFRA 1988 pesticide subject to registration or re-registration.

 

1.    

orl-mus LDLo:50 mg/kg

     NTIS**    National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) OTS0543823 .

 
 

Consensus Reports:

 

Reported in EPA TSCA Inventory.

Bisoctyl dimethyl ammonium chloride Specification

The Dioctyldimethylammonium chloride is an organic compound with the formula C18H40ClN. The IUPAC name of this chemical is dimethyl(dioctyl)azanium chloride. With the CAS registry number 5538-94-3, it is also named as N,N-Dimethyl-N-octyloctan-1-aminium chloride. The product's category is Water Ttreatment Chemicals. Besides, it is a quaternary ammonium based antimicrobial which is used as a bacteriostat, disinfectant and/or a microbiocide and is ideal for recirculating water systems where control of undesirable microbes without excessive foam is essential.

Physical properties about Dioctyldimethylammonium chloride are: (1)ACD/LogP: 0.79; (2)ACD/LogD (pH 5.5): 0.79; (3)ACD/LogD (pH 7.4): 0.79; (4)ACD/BCF (pH 5.5): 2.34; (5)ACD/BCF (pH 7.4): 2.34; (6)ACD/KOC (pH 5.5): 63.89; (7)ACD/KOC (pH 7.4): 63.89; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 14.

Preparation: this chemical can be prepared by Chloro-octane and methylamine. This reaction will need reagent water and isopropanol.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].C(CCCCC[N+](C)(CCCCCCCC)C)CC
(2)InChI: InChI=1/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1
(3)InChIKey: FARBQUXLIQOIDY-REWHXWOFAH
(4)Std. InChI: InChI=1S/C18H40N.ClH/c1-5-7-9-11-13-15-17-19(3,4)18-16-14-12-10-8-6-2;/h5-18H2,1-4H3;1H/q+1;/p-1
(5)Std. InChIKey: FARBQUXLIQOIDY-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 50mg/kg (50mg/kg)   National Technical Information Service. Vol. OTS0543823,

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