3D Mol Similar

Quaternium-15

Iupac Name：1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride

CAS No.: 51229-78-8

Molecular Weight：251.15614

Modify Date.: 2022-10-28 10:08

Introduction: Preservative in cosmetics, hair care products, soaps, adhesives. View more+

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1. Names and Identifiers

1.1 Name: Quaternium-15
1.2 Synonyms: 1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride 1-(CIS-3-CHLOROALLYL)-3,5,7-TRIAZA-1-AZONIA-ADAMANTANE CHLORIDE 1,3,5,7-Tetraazatricyclo[3.3.1.13,7]decane, 3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane deriv. 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)- 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propen-1-yl]-, chloride (1:1) 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-[(2Z)-3-chloro-2-propenyl]-, chloride 3,5,7-Triaza-1-azoniatricyclo3.3.1.13,7decane, 1-(2Z)-3-chloro-2-propenyl-, chloride CIS-1-(3-CHLOROALLYL)-3,5,7-TRIAZA-1-AZONIAADAMANTANE CHLORIDE cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantantane chloride cis-CTAC DOWICIL Dowicil 200 DOWICIL(R) 200 DOWICIL(TM) 200 LABOTEST-BB LT00771856 QUATERNIUM 15

1.3 CAS No.: 51229-78-8

1.4 CID: 6435993

1.5 Molecular Formula: C9H16Cl2N4 (isomer)

1.6 Inchi: InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-;

1.7 InChkey: UKHVLWKBNNSRRR-ODZAUARKSA-M

1.8 Canonical Smiles: C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]

1.9 Isomers Smiles: C1N2CN3CN1C[N+](C2)(C3)C/C=C\Cl.[Cl-]

2. Properties

2.1 Density: 0.4 g/cu cm (bulk density)

2.1 Melting point: 178-210 deg C

2.1 Boiling point: °Cat760mmHg

2.1 Flash Point: °C

2.1 Precise Quality: 250.07500

2.1 PSA: 9.72000

2.1 logP: -2.97600

2.1 Appearance: solid

2.2 Chemical Properties: solid

2.3 Color/Form: White- to cream-colored powder

2.4 Decomposition: When heated to decomposition it emits toxic fumes of /hydrogen chlorides and nitrogen oxides/.

2.5 Odor: Pungent odor

2.6 PH: pH = 5.57 at 24 °C

2.7 pKa: Completely ionized in aqueous solutions (97.8%)

2.8 Water Solubility

2.9 Stability: Stable, but moisture sensitive. Incompatible with strong oxidizing agents.

3. Use and Manufacturing

3.1 Usage: Preservative in cosmetics, hair care products, soaps, adhesives.

4. Safety and Handling

4.1 Hazard Codes: F; Xn

4.1 Risk Statements: R11

4.1 Safety Statements: 16-36

4.1 Octanol/Water Partition Coefficient: log Kow = -0.1

4.2 DisposalMethods: 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.

4.3 RIDADR: UN 1325 4.1/PG 2

4.3 Formulations/Preparations: USEPA/OPP Pesticide Code 017901; Trade Names: Dowicil 100 (Name no longer in use), Cinartc 200, XD-1840, Dowicil 75, Dowicide Q, Quaternium 15, Dowco 184.
Formulation types registered: Type: End use; Form: solid.

4.4 WGK Germany: 3

4.4 Protective Equipment and Clothing: A skin irritant.

4.5 Reactivities and Incompatibilities: Incompatible with casein in both liquid and dry systems and with some types of amine-modified clays.

4.6 Skin, Eye, and Respiratory Irritations: A skin irritant.

4.7 Safety: Hazard Codes:F,Xn
Risk Statements:11-22
11:Highly Flammable
22:Harmful if swallowed
Safety Statements:16-36
16:Keep away from sources of ignition - No smoking
36:Wear suitable protective clothing
RIDADR:UN 1325 4.1/PG 2
WGK Germany:3

4.8 Specification: solid
Safety Statements:16-36
16:Keep away from sources of ignition - No smoking
36:Wear suitable protective clothing

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 2

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H228 Flammable solid H302 Harmful if swallowed H400 Very toxic to aquatic life
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P370+P378 In case of fire: Use ... to extinguish. P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell. P330 Rinse mouth. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Computational chemical data

Molecular Weight: 251.15614g/mol
Molecular Formula: C₉H₁₆Cl₂N₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 250.0752019
Monoisotopic Mass: 250.0752019
Complexity: 224
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 9.7
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzgAAGAAAAAAAAAAAAAAAAAAAAAAAsWLFgAAAAAAAAAAAAHAIAAAAACAPBAEQBAAMAAACAACBCAACAAAAAAAAIAAAIAACAAAAAAQAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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