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HCID 8478作成日：2026年10月27日

ベンゼトニウムクロリド

ベンゼトニウムクロリド · ベンゼトニウム塩化物 · アンチセプトール · [2-[2-(4-tert-オクチルフェノキシ)エトキシ]エチル]ジメチルベンジルアミニウム · ポリミンD · フェミチン · N,N-ジメチル-N-[2-[2-[[4-(1,1,3,3-テトラメチルブチル)フェニル]オキシ]エトキシ]エチル]ベンゼンメタンアミニウム · フェメロール

https://huagongshe.com/ja/chemical/8478

ベンゼトニウムクロリド の分子構造式

識別子と物理属性

CAS No.121-54-0
分子式C27H42NO2.Cl
平均分子量448.1 g/mol
単同位体質量447.29040726 g/mol
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKeyUREZNYTWGJKWBI-UHFFFAOYSA-M
PubChem CID8478
ChEMBLCHEMBL221753
ChEBICHEBI:31264
EC No.204-479-9
DTXSIDDTXSID6023810
現地名ベンゼトニウムクロリド

化学・物理的性質

極性表面積18.5
水素結合供与体数0
水素結合受容体数3
回転可能結合数12
重原子数31
形式電荷0
複雑度466
物質分類Nitrogen Compounds -> Quaternary Amines
化粧品Cosmetic ingredients (Benzethonium Chloride) -> CIR (Cosmetic Ingredient Review)Preservative
pHPH OF 1% AQ SOLN IS BETWEEN 4.8 & 5.55.5-7.5 (25℃, 0.1M in H2O)
LogP（分配係数）4.0
臭いMILD ODOR無臭
味VERY BITTER TASTE
Color/FormCOLORLESS CRYSTALS
溶解度10 to 50 mg/mL at 64 °F (NTP, 1992)VERY SOL IN WATER GIVING FOAMY, SOAPY SOLNSOL IN ALC, ACETONE, CHLOROFORMSLIGHTLY SOL IN ETHERSolubility in water: very goodH2O: 0.1M at20℃、透明、無色18℃で1～5g/100mL
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
DecompositionWhen heated to decomposition it emits very toxic fumes of /hydrogen choride and nitrogen oxides/.
融点327 to 331 °F (NTP, 1992)164-166 °C (HOT STAGE)EUTECTIC TEMP: PHENANTHRENE 86 °CBENZANTHRENE 98 °C160-165 °C162-164 °C (lit.)
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFRFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications
沸点162℃[at 101 325 Pa]
密度0.998 g/mL at 20 °C
蒸気圧< 0.001 hPa @ 2°C
屈折率1.5650 (estimate)
貯蔵条件2-8°C
外観・状態液体
色白い
Merck14,1074
BRN3898548
安定性安定していますが、吸湿性があります。強力な酸化剤、石鹸、陰イオン洗剤、硝酸塩、酸とは相容れない。光に敏感。
化粧品成分の機能防腐剤抗菌剤界面活性剤 - 分散剤デオドラント
InChI1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H31H/q+1/p-1
InChIKeyUREZNYTWGJKWBI-UHFFFAOYSA-M
SMILES[Cl-].[N+](CCOCCOc2ccc(cc2)C(CC(C)(C)C)(C)C)(Cc1ccccc1)(C)C
LogP（分配係数）1.08 at 20℃
CAS データベース121-54-0(CAS DataBase Reference)
EPAの化学物質情報Benzethonium chloride (121-54-0)
Absorptioncut-off at 300nm in H2O at 0.1M

化学的特性

Benzethonium chloride occurs as a white crystalline material with a mild odor and very bitter taste.

安全性と法規制

GHS 分類This chemical does not meet GHS hazard criteria for 1.3% (5 of 394) of reports.DangerH301 (81%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 394 reports by companies from 25 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning
規制情報Chemical: Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chlorideHazard Traits - Hazard Trait UndefinedStatus: Active Update: 28-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20277Benzethonium 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 - Benzenemethanaminium, N,N-dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]-, chloride: Human health tier II assessment
火災危険Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
健康有害性SYMPTOMS: Symptoms of exposure to this compound may include vomiting, collapse, convulsions and coma. Other symptoms may include corrosion or injury to the mucous membranes. It may cause nausea, esophageal damage and necrosis, hypotension and death. It may also cause dyspnea, cyanosis, paralysis of respiratory muscles possibly leading to asphyxia, and central nervous system depression (possibly with convulsions or preceded by excitement). It has depolarizing muscle relaxant properties. It can cause irritation to the skin, eyes, mucous membranes and upper respiratory tract. Intravenous or intrauterine administration may cause hemolysis.
有害性の概要When used as a spermaticide, can cause vaginal irritationFatal dose by ingestion is 1-3 gramsIn fatal cases after accidental ingestion, patients had vomiting, convulsions, and comaConcentrations of 0.1% to 1% are eye irritantsSkin absorption is probably insignificant

用途

用途

殺菌消毒剤。

用途

主たる用途は殺菌消毒薬であるBENZETHONIUM CHLORIDE IS WIDELY USED IN DISINFECTANTS, GERMICIDES, HERBICIDES, BACTERICIDES, TOPICAL ANTIINFECTIVES, AS CATIONIC DETERGENTS, AND PRESERVATIVES. (JOURNAL OF THE AMERICAN COLLEGE OF TOXICOLOGY VOLUME 4, NUMBER 5, 1985)

使用

Benzethonium Chloride USP is used as germicide for pharmaceutical and cosmetic products. (USP grade of Hyamine(R) 1622 crystals).

一般的な説明

Odorless white crystals or powder with a very bitter taste. A 1% solution in water is slightly alkaline to litmus.

製法・合成法

調製方法

p-Diisobutylphenol is condensed in the presence of a basic catalyst with β,β'-dichlorodiethyl ether to yield 2-[2-[4-(1,1,3,3-tetramethylbutyl) phenoxy]ethoxy]ethyl chloride. Alkaline dimethylamination then produces the corresponding tertiary amine which, after purification by distillation, is dissolved in a suitable organic solvent and treated with benzyl chloride to precipitate benzethonium chloride.

純化方法

Crystallise it from boiling acetone after filtering or from CHCl3/pet ether. The precipitate is filtered off, washed with diethyl ether and dried for 24hours in a vacuum desiccator. It is a cationic antiseptic surfactant which forms crystals also from a 1:9 MeOH/Et2O mixture. It foams in water. [Beilstein 12 IV 2187.]

[HSDB] Corrosive to eyes
A skin irritant
[ICSC] Allergic contact dermatitis is infrequently documented
[Marks, p. 266] Quaternary ammonium compounds have curare-like properties when concentrated solutions are ingested
Affected patients may have methemoglobinemia and hemolysis and die within 1-3 hours
Elevated liver function tests were reported
Concentrated solutions can cause burns
No data on carcinogenicity or teratogenicity
[IPCS-PIMs] No interference with embryo development in rats
No human data
[REPROTOX] An irritant
May cause serious eye injury
Effects in high-dose animal studies include convulsions
[MSDSonline] See Benzalkonium chloride.
FDA 要件Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392).
反応性グループEthers
Special ReportsHECHT ASTANDARDS FOR NONPRESCRIPTION GERM KILLERS. FDA CONSUM 12(JUL-AUG) 15 (1978). THE FOOD AND DRUG ADMINISTRATION'S TENTATIVE STANDARDS FOR A VARIETY OF OVER-THE-COUNTER DRUGS THAT ARE USED TO KILL GERMS ON THE SKIN ARE DISCUSSED INCL THE INGREDIENT BENZETHONIUM CHLORIDE WHICH HAS BEEN FOUND SAFE & EFFECTIVE.
Reactivity ProfileBENZETHONIUM CHLORIDE is incompatible with strong oxidizing agents. Incompatible with soap and anionic detergents. Can react with nitrates. Sensitive to light. Acids cause it to precipitate from aqueous solutions of >2% concentration. Stable for two weeks at temperatures up to 140 F, (NTP, 1992).
Chemical DangersDecomposes on burning. This produces toxic and corrosive fumes including hydrogen chloride and nitrogen oxides.
Air and Water ReactionsHygroscopic. May be sensitive to prolonged exposure to air. Water soluble.
Hazard Classes and CategoriesAcute Tox. 3 (81%)Acute toxicity - category 4Acute toxicity (Oral) - Category 4
消火Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)Use water spray, powder.
応急処置措置Fresh air, rest.Remove contaminated clothes. Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
応急処置EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
安全保管Separated from food and feedstuffs. Store in an area without drain or sewer access. Dry.
消火手順Alcohol foam, carbon dioxide, dry chemical, water fog /Hyamine cmpd/
保管条件... SOLUTIONS SHOULD BE STORED IN DISTINCTIVE BOTTLES (NEVER IN SOFT DRINK BOTTLES) IN A SAFE PLACE. /CATIONIC DETERGENTS/IN GENERAL, MATERIALS WHICH ARE TOXIC AS STORED OR WHICH CAN DECOMP INTO TOXIC COMPONENTS ... SHOULD BE STORED IN A COOL, WELL-VENTILATED PLACE, OUT OF DIRECT RAYS OF THE SUN, AWAY FROM AREAS OF HIGH FIRE HAZARD, & SHOULD BE PERIODICALLY INSPECTED ... . INCOMPATIBLE MATERIALS SHOULD BE ISOLATED FROM EACH OTHER.
非火災時の漏出対応SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
漏出処分Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into covered containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations.
Eye PreventionWear safety goggles.
Fire PreventionNO open flames.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
生態毒性値LC50 Pimephales promelas 1600 ug/l/96 hr /Conditions of bioassay not specified/LC50 Lepomis macrochirus 1400 ug/l/96 hr /Conditions of bioassay not specified/LC50 Oncorhynchus kisutch 53000 ug/l/96 hr /Conditions of bioassay not specified/
有害作用Neurotoxin - Other CNS neurotoxin
暴露経路The substance can be absorbed into the body through the skin and by ingestion.
毒性の概要On the basis of the available animal and clinical data, the Expert Panel concludes that Benzethonium Chloride and Methylbenzethonium Chloride are safe at concentrations of 0.5 percent in cosmetics applied to the skin. A maximum concentration of 0.02 percent is safe for cosmetics used in the eye area. Note: FDA has prohibited the use of Methylene Chloride in cosmetic products, action which supercedes this CIR conclusion (21CFR700.19).Safe for use in cosmetics, with qualifications
Signs and SymptomsRedness. Pain.Redness. Blurred vision. Pain. Severe burns.Nausea. Vomiting. Diarrhoea. Convulsions. Shock or collapse.
Ongoing Test StatusThe following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=121-54-0]
ICSC Environmental DataThe substance is toxic to aquatic organisms. It is strongly advised not to let the chemical enter into the environment.
Human Toxicity Excerpts... USED AS SPERMATOCIDES ... CAN CAUSE VAGINAL IRRITATION, WITH BURNING SENSATIONS & ITCHING.FATAL DOSE BY INGESTION IS EST TO BE 1-3 G. AT LEAST 3 FATALITIES HAVE OCCURRED FROM ACCIDENTAL INGESTION. /CATIONIC DETERGENTS/Ingestion may cause vomiting, collapse, convulsions, coma.Highly toxic by ingestion1 gram may be fatal.
Environmental BiodegradationCATIONIC SURFACTANTS HAD NOBACTERIOSTATIC OR BACTERIOLYTIC ACTION ON HETEROTROPHIC BACTERIAL POPULATION ISOLATED FROM SEWAGE & RIVER WATERS, CYCLICAL ALKYLAMMONIUM CMPD ARE NOT DEGRADED.Biodegradation: at 18 mg/l no degradation after 28 days by nonadapted sewage.
Carcinogen ClassificationBenzethonium ChlorideTR-438: Toxicology and Carcinogenesis Studies of Benzethonium Chloride (CASRN 121-54-0) in F344/N Rats and B6C3F1 Mice (Dermal Studies) (1995 )06/21/94No Evidence
Non-Human Toxicity Excerpts... CONCN OF 0.1% TO 1.0% IN WATER HAVE BEEN SIGNIFICANTLY IRRITATING OR INJURIOUS TO RABBIT EYE ... .BENZETHONIUM CHLORIDE CAUSED INJECTION-SITE FIBROSARCOMAS IN RATS WITH LOW MALIGNANCY.APPLICATION OF HYAMINE 1622 TO HEALTHY SMOLTS OF COHO SALMON FOLLOWED BY DIRECT TRANSFER TO SEAWATER FOR 10 DAYS RESULTED IN HIGH MORTALITYWHEN TREATED & HELD IN FRESH WATER FOR 4 DAYS & GRADUALLY CHANGED OVER A 4 HR PERIOD TO SEAWATER, MORTALITY WAS MUCH LOWER.IN RATS BENZETHONIUM CHLORIDE SIGNIFICANTLY INCR THE INCIDENCE OF FIBROSARCOMAS AFTER REPEATED INJECTION OF 3 MG/KG SC, BIWEEKLY FOR 50 WK.For more Non-Human Toxicity Excerpts (Complete) data for BENZETHONIUM CHLORIDE (7 total), please visit the HSDB record page.
National Toxicology Program Studies... Male and female F344/N rats and B6C3FI mice were topically administered benzethonium chloride (greater than 98% pure) for ... 2 yr. ... 2 YEAR STUDY IN RATS: Groups of 60 male and 60 female F344/N rats were topically administered 0, 0.15, 0.5, or 1.5 mg benzethonium chloride/kg body weight 5 days/wk for 103 wk. ... 2 YEAR STUDY IN MICE: Groups of 60 male and 60 female B6C3F1 mice were topically administered 0, 0.15, 0.5, or 1.5 mg benzethonium chloride/kg body weight 5 days/wk for 103 wk. Doses were administered in ethanol, and dose volumes were adjusted weekly according to the average body weights of the groups. ... CONCLUSIONS: Under the conditions of these 2 yr dermal studies, there was no evidence of carcinogenic activity of benzethonium chloride in male or female F344/N rats receiving 0.15, 0.5, or 1.5 mg/kg. There was no evidence of carcinogenic activit,v in male or female B6C3F1 mice receiving 0.15, 0.5, or 1.5 mg/kg.Benzethonium chloride was prepared in 95% ethanol, which also served as the vehicle. A 0.5% solution of 1-fluoro-2,4-dinitrobenzene ... was used as the positive control. In the primary irritancy studies, a 10% concentration of benzethonium chloride was not significantly irritating, therefore, 20% was chosen as the challenge concentration. For the hypersensitivity test, /female/ B6C3F1 mice were divided into 7 treatment groups of 8 mice/group and administered the test compound at the concentrations shown in Table 1. The irritancy response was determined by monitoring the extravasation of 125I-bovine serum albumin into the testing area. The contact hypersensitivity response was determined by monitoring the infiltration of 125I- iododeoxyuridine labeled cells into the challenge site. ... There were no treatment-related effects on survival or body weights. The Hypersensitivity Index (HI) values obtained with benzethonium chloride sensitization at 1%, 3%, and 10% were not significantly different from the baseline control value. The positive control group (6) produced a statistically significant hypersensitivity response at a sensitizing and challenge concentration of 0.5% 1-fluoro-2,4-dinitrobenzene. ... Under these experimental conditions, no statistically significant group or dose-dependent contact hypersensitivity responses to benzethonium chloride were observed in mice by dermal exposure.
F8
水環境危害等級（WGK）2
TSCA 収載状態TSCA listed
RTECS 番号BO7175000
輸送番号（UN）UN1759
毒性LD50 i.v. in mice: 29.5 mg/kg (Weiss)
税関コード29239000
危険文句（R）22-37/38-41-36-36/37/38-20/21/22-50/53-34-52/53
化審法(9)-252, (3)-2782, (9)-849
危険表示Xn,N,C
安全措置（S）26-36/39-24/25-36/37/39-61-45
危険等級8Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
包装等級III
自然発火温度380°C
貯蔵分類6.1A - Combustible, acute toxic Cat. 1 and 2very toxic hazardous materials
有害物質データ121-54-0(Hazardous Substances Data)