Denatonium benzoate
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Denatonium benzoate
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CAS No:
3734-33-6
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Formula:
C21H29N2O.C7H5O2
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Chemical Name:
Denatonium benzoate
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Synonyms:
Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-,benzoate (1:1);Ammonium,benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-,benzoate;Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate;Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-,benzoate;THS 839;Bitrex;Denatonium benzoate;Win 16568;Lignocaine benzyl benzoate;Anispray;Gori;ECX 95BY;NSC 157658;N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate;Aversion;Bitterant Bitrex PG
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CAS No:
Description
Denatonium is the most bitter chemical compound known,used as aversive agents (bitterants) to prevent inappropriate ingestion. Denatonium is used in denatured alcohol, antifreeze, nail biting preventions, respirator mask fit-testing, animal repellents, liquid soaps, and shampoos.
Denatonium benzoate Basic Attributes
446.58
446.256958
223-095-2
M5BA6GAF1O
759299|157658
DTXSID8034376
29242995
Characteristics
69.2
4.42180
white crystalline
1.1256 (rough estimate)
168 °C
100℃
methanol: 50 mg/mL, clear, colorless
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.
178.8 Ų [M]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]
Safety Information
NONH for all modes of transport
2
22-36/37/38-20/21/22
26-36-37/39
BO6650000
Xn,Xi
Stable. Incompatible with strong oxidizing agents.
P301 + P312 + P330-P305 + P351 + P338
H302-H315-H319-H335
|Danger|H302+H332 (19.66%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, and P501|Aggregated GHS information provided by 2385 companies from 32 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Drug Information
Chemicals added to pharmacologic preparations, poisonous household goods, and other chemicals to discourage their abuse or consumption. (See all compounds classified as Aversive Agents.)
Bitrex
Denatonium benzoate Use and Manufacturing
Preparation of preparation of pure quaternary salts from pure quaternary hydroxide; 100 gram (0.29 mol) of denatonium hydroxide was added to 150 ml of acetone at 30- 35 °C. A solution of 38.91 gram (0.319 mol) of benzoic acid in 150 ml of acetone was added at 30-35 °C, i.e. 1.1 mol benzoic acid against 1 mol denatonium hydroxide, and the thus obtained mixture was stirred for 30 min. at this temperature and 2.0 hrs at 30- 35 °C. Then the reaction mass was cooled to 18-22 °C and stirred for another 30 EPO
Pharmaceutic aid (alcohol denaturant; flavor).Added to toxic substances as a deterrent to accidental ingestion.Can replace brucine or quassin as denaturant for ethyl alcohol.
Air care products
< 25,000 lb
Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1): ACTIVE
EPA Safer Chemical Functional Use Classes -> Uncategorized|Safer Chemical Classes -> Yellow triangle - The chemical has met Safer Choice Criteria for its functional ingredient-class, but has some hazard profile issues|Agrochemicals -> Repellants|Cosmetics -> Denaturant
Computed Properties
Molecular Weight:446.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:7
Exact Mass:446.25694295
Monoisotopic Mass:446.25694295
Topological Polar Surface Area:69.2
Heavy Atom Count:33
Complexity:473
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
Drug Function and Efficacy
Denatonium benzoate is the most bitter known compound, commonly used as an aversive agent (bitterant) to prevent inappropriate ingestion. It activates bitter taste receptors (TAS2Rs) in various cell types and may enhance insulin secretion, with anti-inflammatory and pro-allergic susceptibility effects.
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