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化工社化工社 化学情報印刷レポート · 研究参考用
HCID 8154作成日：2026年10月27日

セトリモニウムクロリド

ヘキサデシルトリメチルアンモニウムクロリド · アリクアット6 · セチルトリメチルアンモニウムクロリド · アルクアッド16-50 · ヘキサデシルトリメチルアミニウム·クロリド · ヘキサデシルトリメチルアンモニウム·クロリド · トリメチルヘキサデシルアミニウム·クロリド · セチルトリメチルアンモニウム·クロリド

https://huagongshe.com/ja/chemical/8154

セトリモニウムクロリド の分子構造式

識別子と物理属性

CAS No.112-02-7
分子式C19H42N.Cl
平均分子量320 g/mol
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIKeyWOWHHFRSBJGXCM-UHFFFAOYSA-M
PubChem CID8154
ChEMBLCHEMBL1895807
ChEBICHEBI:53581
EC No.203-928-6
DTXSIDDTXSID6026901
現地名セトリモニウムクロリド

化学・物理的性質

極性表面積0
水素結合供与体数0
水素結合受容体数1
回転可能結合数15
重原子数21
形式電荷0
複雑度181
物質分類Nitrogen Compounds -> Quaternary Amines
化粧品Cosmetics ingredient -> Conditioning/EmollientEmulsifierFragranceOther (Specify)Preservative/StabilizerSolventSurfactantCosmetic ingredients (Cetrimonium Chloride) -> CIR (Cosmetic Ingredient Review)
LogP（分配係数）log Kow= 3.23
密度0.9 at 77 °F (approx.) (USCG, 1999) - Less dense than waterwill float0.968 g/mL at 25 °C
溶解度Water solubility: 440 mg/l at 30 °CWater (Slightly)溶ける
引火点69 °F (USCG, 1999)
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
沸点180 °F at 760 mmHg (isopropyl alcohol) (USCG, 1999)475.54°C (rough estimate)
DecompositionWhen heated to decomposition it emits very toxic fumes of /hydrogen chloride and nitrogen oxides/.
Physical DescriptionHexadecyltrimethylammonium 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]
自然発火温度750 °F (USCG, 1999)750 °F /ISOPROPYL ALCOHOL SOLN OF CETYLTRIMETHYLAMMONIUM CHLORIDE/
Other Experimental PropertiesCLEAR TO PALE YELLOW LIQUIDRUBBING ALCOHOL ODOR /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
融点232-234 °C
蒸気圧0.006Pa at 25℃
屈折率n20/D 1.3778
貯蔵条件Store below +30°C.
外観・状態非晶質粉末
色白い
比重0.968
pHpH(50g/l, 25℃) : 6.0～8.5
臭い100.00?%で。当たり障りのない
BRN3657974
ヘンリー定数3.4×104 mol/(m3Pa) at 25℃, HSDB (2015)
化粧品成分の機能防腐剤界面活性剤 - 乳化剤抗菌剤帯電防止
InChI1S/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
InChIKeyWOWHHFRSBJGXCM-UHFFFAOYSA-M
SMILES[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C
LogP（分配係数）3.08 at 25℃
CAS データベース112-02-7(CAS DataBase Reference)
EPAの化学物質情報Cetyl trimethyl ammonium chloride (112-02-7)

化学的特性

Liquid

安全性と法規制

GHS 分類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.
規制情報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
その他の安全情報IMAP assessments - Mono- and di-alkyl quaternary ammonium surfactants: Environment tier II assessment
輸送ラベル（DOT）Class 9
火災危険Special Hazards of Combustion Products: Irritating fumes of hydrogen chloride may form in fires.
健康有害性Ingestion may produce toxic effects. Contact with eyes or skin may cause severe damage. (USCG, 1999)
有害性の概要Solution: A skin, eye, nose, and throat irritantEmergency treatment: Detergents- cationic[HSDB] May cause severe injuries to skin and eyes[CAMEO] An irritant[MSDSonline]
反応性グループNon-Redox-Active Inorganic Compounds
Reactivity ProfileHEXADECYLTRIMETHYLAMMONIUM 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.

用途

用途

陽イオン界面活性剤。

用途

抗生物質製造用凝集剤,コンディショニング剤原料,帯電防止剤

使用

Barquat(R) CT-29 is a quaternary ammonium based surfactant that finds uses in broad number of industrial cleaning products. Product Data Sheet

一般的な説明

Colorless to pale yellow liquid with an odor of rubbing alcohol. Floats or sinks in water.

製法・合成法

純化方法

Crystallise the chloride from acetone/ether mixture, EtOH/ether, or from MeOH. [Moss et al. J Am Chem Soc 109 4363 1987, Beilstein 4 IV 819.]

Flammable LimitsIN AIR: 2%-12% /ISOPROPYL ALCOHOL SOLN OF CETYLTRIMETHYLAMMONIUM CHLORIDE/
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Toxic Combustion ProductsIRRITATING FUMES OF HYDROGEN CHLORIDE MAY FORM IN FIRES.
Hazard Classes and CategoriesAcute Tox. 4 (49%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4
消火Fire Extinguishing Agents Not to Be Used: Water may be ineffective
応急処置INGESTION: do NOT induce vomitingdrink large quanities of fluid and call a physician immediately.
Firefighting HazardsFLASHBACK VAPOR ALONG VAPOR TRAIL MAY OCCUR. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
消火手順...DRY CHEM, /ALCOHOL/ FOAM, OR CARBON DIOXIDE. WATER MAY BE INEFFECTIVE ON FIRE. COOL EXPOSED CONTAINERS WITH WATER. /CETYLTRIMETHYLAMMONIUM CHLORIDE SOLN/
非火災時の漏出対応Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
処分方法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 MeasuresSRP: 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 EvacuationExcerpt 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/
環境中動態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).
毒性の概要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/MobilityUsing 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 ExcerptsVAPOR 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 SourcesTrimethylhexadecylammonium 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 BiodegradationTHE 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 BioconcentrationAn 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/SoilThe 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 ExcerptsARQUAD 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 DegradationThe 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 ExposureNIOSH (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 SummaryTrimethylhexadecylammonium 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)
F3
水環境危害等級（WGK）3
TSCA 収載状態TSCA listed
RTECS 番号ML9145000
輸送番号（UN）UN 3082 9/PG 3
毒性LD50 skin in rabbit: 4300uL/kg/24H
PRTR法第一種指定化学物質
税関コード29239000
危険文句（R）38-41-50-50/53-37/38-22-43-36/37/38
化審法(2)-184, (9)-1971 優先評価化学物質
危険表示Xi,N,Xn
安全措置（S）26-39-60-61-37/39-36
危険等級8Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1C
包装等級III
貯蔵分類8A - Combustible corrosive hazardous materials
有害物質データ112-02-7(Hazardous Substances Data)