Basic information
- Standard SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]- InChIKey
SXPWTBGAZSPLHA-UHFFFAOYSA-M- Molecular formula
- C25H46ClN
- Average molar mass
- 396.1 g/mol
- Monoisotopic mass
- 395.3318782
Names & identifiers
- Preferred name
- Benzylhexadecyldimethylammonium chloride
- IUPAC
- benzyl-hexadecyl-dimethylazanium chloride
- English name
- Benzyldimethylhexadecylammonium chloride
- Molecular formula
- C25H46ClN
- Molecular weight
- 396.09
Names & synonyms
Show more names
Database identifiers
- CAS
122-18-9- PubChem CID
- 31202
- ChEMBL
CHEMBL1644450- UNII
- 85474O1N9D
- EC Number
- 204-526-3
Properties
Computed structural properties
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 17
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 291
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 55 · 55-65 °C(lit.)
- Boiling point
- 550.14 °C · 550.14°C (rough estimate)
- Density
- 0.9089 · 0.9089 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- room temp
- solubility
- 100 mg/mL · DMSO: 100 mg/mL (252.47 mM)
- form
- Powder
- color
- White to creamy-white
- Water Solubility
- MODERATELY SOLUBLE
- Merck
- 14 · 14,2017
- BRN
- 3802341 · 3802341
- Cosmetics Ingredients Functions
- 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 DataBase Reference
- 122 · 122-18-9(CAS DataBase Reference)
- FDA 21 CFR
- 310.545 · 310.545
- EWG's Food Scores
- 1 · 1-4
- FDA UNII
- 85474 O1N9D · 85474O1N9D
- EPA Substance Registry System
- Benzyl hexadecyl dimethyl ammonium chloride (122-18-9)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302-H314-H410
- Precautionary statements
- 260 · P260-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
- Hazard Codes
- Xi,N,C
- Risk Statements
- 36 · 36/37/38-50/53-50-34-21/22
- Safety Statements
- 61 · 61-45-36/37/39-26-60
- RIDADR
- 3077 · UN 3077 9/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 6822450 · BO6822450
- F
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- HS Code
- 29239000 · 29239000
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
- Toxicity
- 150 mg · eye-rbt 150 mg MLD ARZNAD 9,349,59
- REACH Registrations
- Active
Safety & regulation
GHS classification
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.
Hazard information
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
Toxicology
Regulatory information
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.
Safety data
- F
- 3
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BO6822450
- ridadr
- UN 3077 9/PG 3
- hs_code
- 29239000
- Toxicity
- eye-rbt 150 mg MLD ARZNAD 9,349,59
- risk_code
- 36/37/38-50/53-50-34-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- hazard_code
- Xi,N,C
- safety_code
- 61-45-36/37/39-26-60
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- Hazard statements
- H302-H314-H410
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Pharmacology
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.
Uses & manufacturing
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]
Applications
UsesBenzyldimethylhexadecylammonium 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.
UsesLabelled Cetalkonium Chloride. Cationic quaternary ammonium surfactant germicide and fungicide. Used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Comp atible with many nonionic detergents. Active in moderately alkaline solutions. Anti-infective (topical).
Usesquaternary ammonium compound for use as germicide and fungicide in ophthalmie products and cosmetics like deodorants; in leather processing, textile dyeing; as a topical anti-infective.
General DescriptionBenzyldimethylhexadecylammonium chloride is a cationic surfactant.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Related reactions
Linked notes
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