4080-31-3 , 1-(3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物, CAS:4080-31-3

1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; Dowicil 75,
CAS:4080-31-3
C9H16Cl2N4 / 251.16

1-(3-氯烯丙基),5,7-三氮杂-1-氮鎓金刚烷氯化物

1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; Dowicil 75

Methenamine 3-chloroallylochloride is an antimicrobial agent that has been used as a preservative in cosmetics and as a disinfectant. It is also used to treat some urinary tract infections. Methenamine 3-chloroallylochloride is not known to have any adverse effects on humans, although it may cause skin reactions. This chemical has inhibitory properties against a wide range of microorganisms, including bacteria, fungi, and yeasts. It also inhibits the growth of some viruses and can be used for the prevention of certain bacterial infections in animals. The concentrations at which methenamine 3-chloroallylochloride exhibits its antimicrobial activity are generally higher than those found in cosmetic products or disinfectants.

CAS Number	4080-31-3
Product Name	1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
IUPAC Name	1-[(E)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
Molecular Formula	C9H16Cl2N4
Molecular Weight	251.16 g/mol
InChI	InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1+;
InChI Key	UKHVLWKBNNSRRR-TYYBGVCCSA-M
SMILES	C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
Solubility	greater than 100 mg/mL at 72° F (NTP, 1992) Solubility at 25 °C (g/100 g): water 127.2 Solubility at 25 °C (g/100 g): mineral oil <0.1, isopropanol <0.1, ethanol 2.4, methanol 20.8, glycerine 12.6, propylene glycol 18.7 In organic solvents at 25 °C, g/100 g: methanol = 20.8, propylene glycol = 18.7, glycerine = 12.6, ethanol = 2.04, isopropanol = <0.1, mineral oil = <0.1 Soluble in water and methanol; almost insoluble in acetone In water, 127.2 g/100 g water @ 25 °C
Synonyms	1-(3-chloroallyl)-hexaminium chloride, Dowicil 200, quaternium-15
Canonical SMILES	C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
Isomeric SMILES	C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]

Title: Quaternium-15

CAS Registry Number: 4080-31-3

CAS Name: 1-(3-Chloro-2-propenyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

Additional Names: 1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; N-(3-chloroallyl)hexaminium chloride; CTAC

Trademarks: Dowicil 75 (Dow)

Molecular Formula: C9H16Cl2N4

Molecular Weight: 251.16

Percent Composition: C 43.04%, H 6.42%, Cl 28.23%, N 22.31%

Literature References: Microbiocide. Prepn and antibacterial activity: C. R. Scott, P. A. Wolf, Appl. Microbiol. 10, 211 (1962). Cosmetic ingredient review: J. Am. Coll. Toxicol. 5, 61-101 (1986).

Properties: Cream colored powder with pungent odor. Dec above 60°. Soly at 25° (g/100 g): mineral oil <0.1, isopropanol <0.1, ethanol 2.4, methanol 20.8, glycerine 12.6, propylene glycol 18.7, water 127.2. LD50 (as 50% aq soln) in female rats, rabbits (mg/kg): 1552, 78.5 orally; in female rabbits (mg/kg): 565 dermally (cosmetic ingredient review). Keep dry and cool.

Toxicity data: LD50 (as 50% aq soln) in female rats, rabbits (mg/kg): 1552, 78.5 orally; in female rabbits (mg/kg): 565 dermally (cosmetic ingredient review)

Derivative Type: cis-Form

CAS Registry Number: 51229-78-8

Trademarks: Dowicil 200 (Dow); CoSept 200 (RDT HallStar)

Properties: Off-white powder with slight amine odor. Bulk density (25°): 0.44 g/cc. Vapor pressure (25°): 1´10-9 mm Hg. Miscible with water. Flammable, keep dry and cool.

Use: Preservative in cosmetics, hair care products, soaps, adhesives.

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