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Hexadecyltrimethylammoniumchlorid
CETRIMONIUM CHLORIDE · CTAC · 1631 · CETYLTRIMETHYLAMMONIUM CHLORIDE · HEXADECYLTRIMETHYLAMMONIUM CHLORIDE · cetyl · htac · Cetronium chloride
Identifikatoren & physikalische Daten
| CAS No. | 112-02-7 |
|---|---|
| Summenformel | C19H42N.Cl |
| Durchschnittliche Molmasse | 320 g/mol |
| SMILES | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-] |
| InChIKey | WOWHHFRSBJGXCM-UHFFFAOYSA-M |
| PubChem CID | 8154 |
| ChEMBL | CHEMBL1895807 |
| ChEBI | CHEBI:53581 |
| EC No. | 203-928-6 |
| DTXSID | DTXSID6026901 |
| Lokaler Name | Hexadecyltrimethylammoniumchlorid |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 0 |
|---|---|
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 15 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 181 |
| Stoffklassen | Nitrogen Compounds -> Quaternary Amines |
| Kosmetika | Cosmetics ingredient -> Conditioning/EmollientEmulsifierFragranceOther (Specify)Preservative/StabilizerSolventSurfactantCosmetic ingredients (Cetrimonium Chloride) -> CIR (Cosmetic Ingredient Review) |
| LogP (Verteilungskoeffizient) | log Kow= 3.23 |
| Dichte | 0.9 at 77 °F (approx.) (USCG, 1999) - Less dense than waterwill float0.968 g/mL at 25 °C |
| Löslichkeit | Water solubility: 440 mg/l at 30 °CWater (Slightly)Soluble |
| Flammpunkt | 69 °F (USCG, 1999) |
| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
| Siedepunkt | 180 °F at 760 mmHg (isopropyl alcohol) (USCG, 1999)475.54°C (rough estimate) |
| Decomposition | When heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/. |
| Physical Description | Hexadecyltrimethylammonium chloride appears as colorless to pale yellow liquid with an odor of rubbing alcohol. Floats or sinks in water. (USCG, 1999)CBISolution: Clear to pale yellow liquid[HSDB] White powder[MSDSonline] |
| Selbstentzündungstemperatur | 750 °F (USCG, 1999)750 °F /ISOPROPYL ALCOHOL SOLN OF CETYLTRIMETHYLAMMONIUM CHLORIDE/ |
| Other Experimental Properties | CLEAR TO PALE YELLOW LIQUIDRUBBING ALCOHOL ODOR /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/ |
| Schmelzpunkt | 232-234 °C |
| Dampfdruck | 0.006Pa at 25℃ |
| Brechungsindex | n20/D 1.3778 |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Amorphous Powder |
| Farbe | White |
| Wichte | 0.968 |
| pH | pH(50g/l, 25℃) : 6.0～8.5 |
| Geruch | at 100.00%. bland |
| BRN | 3657974 |
| Henry-Konstante | 3.4×104 mol/(m3Pa) at 25℃, HSDB (2015) |
| Kosmetik-Inhaltsstoffe Funktionen | PRESERVATIVESURFACTANT - EMULSIFYINGANTIMICROBIALANTISTATIC |
| InChI | 1S/C19H42N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H31H/q+1/p-1 |
| InChIKey | WOWHHFRSBJGXCM-UHFFFAOYSA-M |
| SMILES | [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C |
| LogP (Verteilungskoeffizient) | 3.08 at 25℃ |
| CAS Datenbank | 112-02-7(CAS DataBase Reference) |
| EPA chemische Informationen | Cetyl trimethyl ammonium chloride (112-02-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 0.5% (5 of 1105) of reports.DangerH302 (49%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1105 reports by companies from 42 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Hexadecanaminium, N,N,N-trimethyl-, chlorideHazard Traits - Hazard Trait Undefined1-Hexadecanaminium, N,N,N-trimethyl-, chloride (1:1) is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexadecanaminium, N,N,N-trimethyl-, chloride (1:1) are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 25-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14219Cetrimonium chloride: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Mono- and di-alkyl quaternary ammonium surfactants: Environment tier II assessment |
| DOT-Kennzeichnung | Class 9 |
| Brandgefahren | Special Hazards of Combustion Products: Irritating fumes of hydrogen chloride may form in fires. |
| Gesundheitsgefahren | Ingestion may produce toxic effects. Contact with eyes or skin may cause severe damage. (USCG, 1999) |
| Gefahrenübersicht | Solution: A skin, eye, nose, and throat irritantEmergency treatment: Detergents- cationic[HSDB] May cause severe injuries to skin and eyes[CAMEO] An irritant[MSDSonline] |
| Reaktive Gruppe | Non-Redox-Active Inorganic Compounds |
| Reactivity Profile | HEXADECYLTRIMETHYLAMMONIUM CHLORIDE is a quaternary ammonium compound. Therefore it has a permanently charged nitrogen atom with four alkyl or aryl groups on it. Compounds in this group are generally soluble in water and are near pH 7 (neutral). They do not undergo the acid-base reactions typical of primary, secondary, or tertiary ammonium ions. |
| Flammable Limits | IN AIR: 2%-12% /ISOPROPYL ALCOHOL SOLN OF CETYLTRIMETHYLAMMONIUM CHLORIDE/ |
| Air and Water Reactions | No rapid reaction with air. No rapid reaction with water. |
| Toxic Combustion Products | IRRITATING FUMES OF HYDROGEN CHLORIDE MAY FORM IN FIRES. |
| Hazard Classes and Categories | Acute Tox. 4 (49%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4 |
| Brandbekämpfung | Fire Extinguishing Agents Not to Be Used: Water may be ineffective |
| Erste Hilfe | INGESTION: do NOT induce vomitingdrink large quanities of fluid and call a physician immediately. |
| Firefighting Hazards | FLASHBACK VAPOR ALONG VAPOR TRAIL MAY OCCUR. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/ |
| Brandbekämpfungsverfahren | ...DRY CHEM, /ALCOHOL/ FOAM, OR CARBON DIOXIDE. WATER MAY BE INEFFECTIVE ON FIRE. COOL EXPOSED CONTAINERS WITH WATER. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/ |
| Freisetung ohne Brand | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Entsorgungsverfahren | SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices. |
| Preventive Measures | SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place. |
| Isolation and Evacuation | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| Protective Action Criteria (PAC) | 2.1 [mg/m3]23 [mg/m3]140 [mg/m3] |
| Personal Protective Equipment (PPE) | Goggles or face shieldrubber gloves (USCG, 1999)RUBBER GLOVES. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/ |
| Umweltverhalten | TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 2.2X10+5(SRC), determined from a structure estimation method(2), indicates that trimethylhexadecylammonium chloride is expected to be immobile in soil(SRC). Volatilization of trimethylhexadecylammonium chloride from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.9X10-10 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Trimethylhexadecylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-10 mm Hg(SRC), determined from a fragment constant method(4).AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 2.2X10+5(SRC), determined from an estimation method(2), indicates that trimethylhexadecylammonium chloride is expected to adsorb to suspended solids and sediment in water(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 2.9X10-10 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 71(SRC), from its log Kow of 3.23(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is moderate. The MITI, closed bottle, and Sturm tests revealed no degradation after 10 days, microbial growth after 17 days, and 84% degradation after 13 days, respectively(8). 10-20 ppm trimethylhexadecylammonium chloride was degraded with a half-life of 3.1 days in freshwater collected from the Ohio river 1 mile below discharge from a municipal treatment plant at 20 °C and pH 6.9(9).ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), trimethylhexadecylammonium chloride, which has an estimated vapor pressure of 2.8X10-10 mm Hg at 25 °C(SRC), using a fragment constant estimation method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase trimethylhexadecylammonium chloride may be removed from the air by wet and dry deposition(SRC). |
| Toxizitätsübersicht | The CIR Expert Panel concluded the following ingredients are safe in the present practices of use and concentration described in the safety assessment when formulated to be non-irritating...Cetrimonium Chloride...Safe for use in cosmetics, with qualifications |
| Soil Adsorption/Mobility | Using a structure estimation method based on molecular connectivity indices(1), the Koc for trimethylhexadecylammonium chloride can be estimated to be 2.2X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that trimethylhexadecylammonium chloride is expected to immobile in soil. |
| Human Toxicity Excerpts | VAPOR IRRITATING TO EYES, NOSE AND THROAT. HARMFUL IF INHALED. LIQUID IRRITATING TO SKIN AND EYES. HARMFUL IF SWALLOWED. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/Poison by intravenous route. |
| Artificial Pollution Sources | Trimethylhexadecylammonium chloride's production and use as a coagulant (antibiotic production), conditioning agent (hair products), antistatic agent (textile spin finishes), and softening agent (textile finishes)(1) may result in its release to the environment through various waste streams(SRC). |
| Environmental Biodegradation | THE CATIONIC SURFACTANTS BIODEGRADATION IN SEWAGE AND RIVER WATER WAS STUDIED, MEASURING THE REDUCTION OF THE ACTIVE SUBSTANCE BY A COLORIMETRIC METHOD USING SODIUM ALIZARINE SULFONATE.The MITI, closed bottle, and Sturm tests revealed no degradation after 10 days, microbial growth after 17 days, and 84% degradation after 13 days, respectively(1). 10-20 ppm trimethylhexadecylammonium chloride was degraded with a half-life of 3.1 days in freshwater collected from the Ohio river 1 mile below discharge from a municipal treatment plant at 20 °C and pH 6.9(2). |
| Environmental Bioconcentration | An estimated BCF of 71 was calculated for trimethylhexadecylammonium chloride(SRC), using an estimated log Kow of 3.23(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate. |
| Volatilization from Water/Soil | The Henry's Law constant for trimethylhexadecylammonium chloride is estimated as 2.9X10-10 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that trimethylhexadecylammonium chloride is expected to be essentially nonvolatile from water surfaces(2). Trimethylhexadecylammonium chloride's estimated Henry's Law constant(1) indicates that volatilization from moist soil surfaces will not occur(SRC). Trimethylhexadecylammonium chloride is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.8X10-10 mm Hg(SRC), determined from a fragment constant method(3). |
| Non-Human Toxicity Excerpts | ARQUAD 16-50 WAS AMONG MANY SURFACTANTS THAT WERE TESTED AND DID NOT INDUCE IN VITRO NEOPLASTIC TRANSFORMATIONS OF HAMSTER EMBRYO CELLS AND WERE NOT MUTAGENIC FOR SALMONELLA TYPHIMURIUM STRAINS TA100 AND TA98 EITHER IN THE PRESENCE OR IN THE ABSENCE OF RAT LIVER ENZYMES.ALTHOUGH CETYLTRIMETHYLAMMONIUM CHLORIDE INHIBITED TOTAL GROWTH OF THE DIMORPHIC YEAST ENDOMYCOPSIS FIBULIGERA, THE CATIONIC SURFACTANTS INCR GROWTH OF THE YEAST-LIKE CELLS WHILE GREATLY DECREASING GROWTH OF THE FILAMENTOUS CELLS.STIMULATION OF CHORDA TYMPANI NERVE IN RATS WITH CETYLTRIMETHYLAMMONIUM CHLORIDE INCR SPONTANEOUS DISCHARGES, WHEREAS TREATMENT WITH POLYOXYETHYLENE LAURYL ETHER HAD EITHER NO EFFECT OR CAUSED INHIBITION. PRETREATMENT OF THE TONGUE WITH THE DETERGENT REDUCED THE SUBSEQUENT GUSTATORY RESPONSE TO QUININE, TARTARIC ACID, SODIUM CHLORIDE, AND SUCROSE. |
| Environmental Abiotic Degradation | The rate constant for the vapor-phase reaction of trimethylhexadecylammonium chloride with photochemically-produced hydroxyl radicals has been estimated as 3.4X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 11 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Trimethylhexadecylammonium chloride is not expected to undergo hydrolysis in the environment due to the lack of hydrolyzable functional groups(2) nor to directly photolyze due to the lack of absorption in the environmental UV spectrum (>290 nm). |
| Probable Routes of Human Exposure | NIOSH (NOES Survey 1981-1983) has statistically estimated that 16,226 workers (13,148 of these are female) are potentially exposed to trimethylhexadecylammonium chloride in the US(1). Occupational exposure to trimethylhexadecylammonium chloride may occur through dermal contact with this compound at workplaces where trimethylhexadecylammonium chloride is produced or used(SRC). The general population may be exposed to trimethylhexadecylammonium chloride due to the use of consumer products containing trimethylhexadecylammonium chloride(SRC). |
| Environmental Fate/Exposure Summary | Trimethylhexadecylammonium chloride's production and use as a coagulant (antibiotic production)conditioning agent (hair products)antistatic agent (textile spin finishes)and softening agent (textile finishes) may result in its release to the environment through various waste streams. If released to air, an estimated vapor pressure of 2.8X10-10 mm Hg at 25 °C indicates trimethylhexadecylammonium chloride will exist solely in the particulate phase in the ambient atmosphere. Particulate-phase trimethylhexadecylammonium chloride will be removed from the atmosphere by wet and dry deposition. If released to soil, trimethylhexadecylammonium chloride is expected to have no mobility based upon an estimated Koc of 2.2X10+5. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 2.9X10-10 atm-cu m/mole. Trimethylhexadecylammonium chloride will not volatilize from dry soil surfaces based upon its estimated vapor pressure. If released into water, trimethylhexadecylammonium chloride is expected to adsorb to suspended solids and sediment in water based upon the estimated Koc. 10-20 ppm trimethylhexadecylammonium chloride was degraded with a half-life of 3.1 days in freshwater at 20 °C and pH 6.9. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 71 suggests the potential for bioconcentration in aquatic organisms is moderate. Occupational exposure to trimethylhexadecylammonium chloride may occur through dermal contact with this compound at workplaces where trimethylhexadecylammonium chloride is produced or used. The general population may be exposed due to the use of consumer products containing this compound. (SRC) |
| F | 3 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3082 9/PG 3 |
| Zollcode | 29239000 |
| RTECS-Nr. | ML9145000 |
| R-Sätze (R) | 38-41-50-50/53-37/38-22-43-36/37/38 |
| Toxizität | LD50 skin in rabbit: 4300uL/kg/24H |
| Gefahrensymbole | Xi,N,Xn |
| Sicherheitshinweise (S) | 26-39-60-61-37/39-36 |
| Gefahrenklasse | 8Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1C |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
| Gefahrstoffdaten | 112-02-7(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Barquat(R) CT-29 is a quaternary ammonium based surfactant that finds uses in broad number of industrial cleaning products. Product Data Sheet