Grundinformationen
- Standard-SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]- InChIKey
SXPWTBGAZSPLHA-UHFFFAOYSA-M- Summenformel
- C25H46ClN
- Durchschnittliche Molmasse
- 396,1 g/mol
- Monoisotopische Masse
- 395,3318782
Namen und Bezeichner
- Bevorzugter Name
- Benzylhexadecyldimethylammonium chloride
- IUPAC
- benzyl-hexadecyl-dimethylazanium chloride
- Lokaler Name
- Cetalkoniumchlorid
- Englischer Name
- Benzyldimethylhexadecylammonium chloride
- Summenformel
- C25H46ClN
- Molmasse
- 396.09
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
122-18-9- PubChem CID
- 31202
- ChEMBL
CHEMBL1644450- UNII
- 85474O1N9D
- EC Number
- 204-526-3
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 0 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 17
- Schwere Atome
- 27
- Formalladung
- 0
- Komplexität
- 291
Experimentelle und physikochemische Eigenschaften
Physikochemische Eigenschaften
- Schmelzpunkt
- 55 · 55-65 °C(lit.)
- Siedepunkt
- 550.14 °C · 550.14°C (rough estimate)
- Dichte
- 0.9089 · 0.9089 (rough estimate)
- Dampfdruck
- 0 Pa · 0Pa at 25℃
- Brechungsindex
- 1.6 · 1.6000 (estimate)
- storage temp.
- room temp
- Löslichkeit
- 100 mg/mL · DMSO: 100 mg/mL (252.47 mM)
- Aggregatzustand
- Powder
- Farbe
- White to creamy-white
- Wasserlöslichkeit
- MODERATELY SOLUBLE
- Merck
- 14 · 14,2017
- BRN
- 3802341 · 3802341
- Kosmetik-Inhaltsstoffe Funktionen
- ANTIMICROBIALANTISTATICPRESERVATIVE
- InChI
- 1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
- InChIKey
- SXPWTBGAZSPLHA-UHFFFAOYSA-M
- SMILES
- [Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
- LogP
- 3.022 at · 3.022 at 25℃
- CAS Datenbank
- 122 · 122-18-9(CAS DataBase Reference)
- EPA chemische Informationen
- Benzyl hexadecyl dimethyl ammonium chloride (122-18-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (98.4%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (77%): Harmful in contact with skin [Warning Acute toxicity, dermal];H314 (96%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H318 (18.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H400 (96.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (17.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 126 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
Hazard Traits - Hazard Trait Undefined;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Status: Active Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23672
Cetalkonium chloride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards Summary
A mild to moderate eye irritant; Oral lethal-dose (rat) >500 mg/kg; [RTECS] Quaternary ammonium compounds are corrosive in concentrated solutions and may cause skin sensitization from repeated occupational exposure; [Reference #1] Causes burns; Toxic by ingestion and skin absorption; [Alfa Aesar MSDS]
Hazard Classes and Categories
Acute Tox. 4 (98.4%);Acute Tox. 4 (77%);Skin Corr. 1A (96%);Eye Dam. 1 (18.3%);Aquatic Acute 1 (96.8%);Aquatic Chronic 1 (17.5%)
Acute toxicity (ingestion) - category 4;Acute toxicity (dermal) - category 4;Acute toxicity (inhalation) - category 2;Skin corrosion - category 1B
Hazardous to the aquatic environment (Acute) - Category 1;Hazardous to the aquatic environment (Long-term) - Category 1
Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
Hazardous to the aquatic environment (Acute) - Category 1
Toxikologische Informationen
Regulatorische Informationen
Regulatory Information
Chemical: Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride
Hazard Traits - Hazard Trait Undefined;Authoritative List - CECBP - Priority Chemicals;Report - if used as a fragrance or flavor ingredient
Status: Active Update: 04-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23672
Cetalkonium chloride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheitsdaten
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29239000
- RTECS-Nr.
- BO6822450
- risk_code
- 36/37/38-50/53-50-34-21/22
- Toxizität
- eye-rbt 150 mg MLD ARZNAD 9,349,59
- hazard_code
- Xi,N,C
- safety_code
- 61-45-36/37/39-26-60
- hazard_class
- 8
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects.
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics.
Verwendung und Herstellung
Uses
A quaternary surfactant used as a germicide/fungicide in leather processing, textile dyeing, and silicone-based water repellents; [Merck Index]
Leather Tanning and Processing [Category: Industry];Textiles (Printing, Dyeing, or Finishing) [Category: Industry]
Anwendungen
VerwendenBenzyldimethylhexadecylammonium chloride is used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Compatible with many nonionic detergents. Active in moderately alkaline solutions.
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