ChemicalBook CAS DataBase List 3734-33-6

3734-33-6

Name	Denatonium benzoate
CAS	3734-33-6
EINECS(EC#)	223-095-2
Molecular Formula	C28H34N2O3
MDL Number	MFCD00031578
Molecular Weight	446.58
MOL File	3734-33-6.mol

Synonyms

AMMONIUM, BENZYLDIETHYL((2,6-XYLYCARBAMOYL)METHYL), BENZOATE BENZYL-[(2,6-DIMETHYLPHENYLCARBAMOYL)METHYL]DIETHYLAMMONIUM BENZOATE BENZYLDIETHYL[(2,6-DIMETHYLPHENYLCARBAMOYL)METHYL]AMMONIUM BENZOATE BENZYLDIETHYL [(2,6-XYLYLCARBAMOYL)-AMMONIUM] BENZOATE benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate BITREX BITREX(R) BITREX (TM) DENATONIUM BENZOATE LABOTEST-BB LT00453200 N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium benzoate N,N-DIETHYL-N-[(2,6-DIMETHYLPHENYLCAR-BAMOYL)METHYL]BENZYLAMMONIUM BENZOATE REJEXIT (R) ,benzoate Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-,benzoate benzyldiethyl((2,6-xylylcarbamoyl)methyl)-ammoniubenzoate denatonium denatoniumbenzoate,anhydrous n-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-n,n-diethyl-benzenemethanaminiu ths-839

Chemical Properties

Appearance	white crystals
Melting point	164-168 °C (lit.)
Boiling point	555.91°C (rough estimate)
density	1.1256 (rough estimate)
vapor pressure	0Pa at 25℃
refractive index	1.5800 (estimate)
Fp	100℃
storage temp.	Inert atmosphere,Room Temperature
solubility	methanol: 50 mg/mL, clear, colorless
form	Solid
color	White to Off-White
Odor	at 100.00?%. bland
Stability:	Stable. Incompatible with strong oxidizing agents.
Water Solubility	42.555g/L at 25℃
Merck	2891
BRN	8179408
Cosmetics Ingredients Functions	FRAGRANCE DENATURANT
Cosmetic Ingredient Review (CIR)	Denatonium Benzoate (3734-33-6)
InChI	1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
InChIKey	VWTINHYPRWEBQY-UHFFFAOYSA-N
SMILES	[O-]C(=O)c1ccccc1.CC[N+](CC)(CC(=O)Nc2c(C)cccc2C)Cc3ccccc3
LogP	2.2 at 25℃
CAS DataBase Reference	3734-33-6(CAS DataBase Reference)
EPA Substance Registry System	3734-33-6(EPA Substance)

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H302-H412
Precautionary statements	P264-P270-P273-P301+P312-P501
Hazard Codes	Xn,Xi
Risk Statements	R22:Harmful if swallowed. R36/37/38:Irritating to eyes, respiratory system and skin . R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S37/39:Wear suitable gloves and eye/face protection . less more
WGK Germany	2
RTECS	BO6650000
TSCA	Yes
REACH Registrations	Active
HS Code	29242995
Storage Class	6.1A - Combustible acute toxic Cat. 1 and 2 very toxic hazardous materials
Hazard Classifications	Acute Tox. 2 Inhalation Acute Tox. 4 Oral Eye Dam. 1

Hazard Information

Chemical Properties

Denatonium benzoate occurs as an odorless, very bitter tasting, white crystalline powder or granules.

Chemical Properties

white crystals

Production Methods

Denatonium benzoate was first synthesized in the 1950s and is usually prepared by reacting denatonium chloride with benzyl benzoate.

Brand name

Bitrex (Mac Farlan Smith, Scotland).

General Description

This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO 17034. This CRM is traceable to primary material from an NMI, e.g. NIST or NMIJ.
Certified content by quantitative NMR incl. uncertainty and expiry date are given on the certificate.
Download your certificate at: http://www.sigma-aldrich.com.

Flammability and Explosibility

Notclassified

Pharmaceutical Applications

Denatonium benzoate is among the most bitter of substances known and is detectable at concentrations of approximately 10 ppb. In pharmaceutical and other industrial applications it is added to some products as a deterrent to accidental ingestion. It is most commonly used at levels of 5–500 ppm. Denatonium benzoate may also be used to replace brucine or quassin as a denaturant for ethanol.
In pharmaceutical formulations, denatonium benzoate has been used as a flavoring agent in placebo tablets, and in a topical formulation it has been used in an anti-nailbiting preparation.

Safety

Denatonium benzoate is generally regarded as a nonirritant and nonmutagenic substance.However,therehasbeenasinglereportof contact urticaria attributed to denatonium benzoate occurring in a 30-year-old man who developed asthma and pruritus after using an insecticidal spray denatured with denatonium benzoate.
LD50 (rabbit, oral): 0.508g/kg
LD50 (rat, oral): 0.584g/kg

Synthesis

A method for synthesizing Denatonium Benzoate comprises the following steps: (1) adding benzyl halide to a reactor containing raw material lidocaine under stirring and at a certain temperature, wherein the reaction temperature is from room temperature to 130°C, and the ratio of lidocaine to benzyl halide is 1:1 to 1:2; (2) after the reaction is complete, adding solvent and metal hydroxide; (3) adding benzoic acid, after the reaction is completed, the generated benzyl ammonium benzoate is filtered, washed, concentrated, and washed to obtain the product benzyl ammonium benzoate.

storage

Denatonium benzoate is stable up to 140°C and over a wide pH range. It should be stored in a well-closed container (such as polythene-lined steel) in a cool, dry place. Aqueous or alcoholic solutions retaintheir bitterness forseveral years evenwhenexposed to light.

Incompatibilities

Denatonium benzoateis incompatible with strongoxidizing agents.

Regulatory Status

Denatonium benzoate is used worldwide as a denaturant for alcohol. It is included in the FDA Inactive Ingredients Database (topical gel and solution).

Material Safety Data Sheet(MSDS)

Questions And Answer

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

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Syntechem Co.,Ltd

Telephone

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3734-33-6

Chemical Properties

Safety Data

Hazard Information

Chemical Properties

Chemical Properties

Production Methods

Brand name

General Description

Flammability and Explosibility

Pharmaceutical Applications

Safety

Synthesis

storage

Incompatibilities

Regulatory Status

Material Safety Data Sheet(MSDS)

Questions And Answer

The most bitter compound in the world

Chemical structure

Uses

Spectrum Detail

Well-known Reagent Company Product Information

Supplier

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