Acetylthio-2-Methylpro-Panoyl Chloride
denatonium benzoate
CAS: 3734-33-6
Molecular Formula: C28H34N2O3
Acetylthio-2-Methylpro-Panoyl Chloride - Names and Identifiers
| Name | denatonium benzoate |
| Synonyms | REJEXIT (R) Denatoniumbenzoate denatonium benzoate Bitrex Denatonium Benzoate Bitrex? Denatonium Benzoate DenatoniumBenzoate,Granular,Usp Acetylthio-2-Methylpro-Panoyl Chloride benzyldiethyl (2,6-xylylcarbamoylmethyl)-ammonium Benzyl diethyl ((2,6-xylylcarbamoyl)methyl) ammonium benzoate Benzyldiethyl((2,6, xylyl carbamoyl)methyl) ammonium benzoate N,N-DIETHYL-N-[(2,6-DIMETHYLPHENYLCAR-BAMOYL)METHYL]BENZYLAMMONIUM BENZOATE N-benzyl-2-[(2,6-dimethylphenyl)amino]-N,N-diethyl-2-oxoethanaminium benzoate N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium benzoate Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate |
| CAS | 3734-33-6 |
| EINECS | 223-095-2 |
| InChI | InChI=1/C21H28N2O.C7H6O2.H2O/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);1H2 |
| InChIKey | VWTINHYPRWEBQY-UHFFFAOYSA-N |
Acetylthio-2-Methylpro-Panoyl Chloride - Physico-chemical Properties
| Molecular Formula | C28H34N2O3 |
| Molar Mass | 446.58 |
| Density | 1.1256 (rough estimate) |
| Melting Point | 164-168 °C (lit.) |
| Boling Point | 555.91°C (rough estimate) |
| Flash Point | 100℃ |
| Water Solubility | 42.555g/L at 25℃ |
| Solubility | methanol: 50mg/mL, clear, colorless |
| Vapor Presure | 0Pa at 25℃ |
| Appearance | White crystals |
| Color | White to Off-White |
| Merck | 14,2891 |
| BRN | 8179408 |
| Storage Condition | Inert atmosphere,Room Temperature |
| Stability | Stable. Incompatible with strong oxidizing agents. |
| Sensitive | Easily absorbing moisture |
| Refractive Index | 1.5800 (estimate) |
| MDL | MFCD00031578 |
| Physical and Chemical Properties | Character white solid melting point 164-168°C |
| Use | Used as a flavoring agent |
Acetylthio-2-Methylpro-Panoyl Chloride - Risk and Safety
| Risk Codes | 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. |
| Safety Description | 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 |
| WGK Germany | 2 |
| RTECS | BO6650000 |
| TSCA | Yes |
| HS Code | 29242995 |
Acetylthio-2-Methylpro-Panoyl Chloride - Reference Information
| LogP | 2.2 at 25℃ |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Application | Denatonium benzoate (bitter essence) is currently used for aversive agent, denaturing agent, food blocking agent and flavoring agent Wait. Kujing is included in the USP32NF27 edition of the United States Pharmacopoeia as an inactive ingredient. However, there have been no reports of the use of bitter receptor antagonists or inverse agonists in the preparation of drugs, nor have they been used in the preparation of drugs for the treatment and/or prevention of obesity, diabetic peripheral neuropathy and neuropathic pain. |
| The most bitter compound in the world | Denatonium benzoate is currently the most bitter compound in the world known. If the bitterness of quinine is set as the benchmark 1, The bitterness of this product is 1000, and the solution with a concentration of 10ppm is already unbearable for most people. , most of its applications are related to its bitterness, it is a cheap and efficient substitute for strychnine, bitter lignin, quinine, lignin and pomelein. Denatonium benzoate is usually used as an aversion agent to prevent people from eating other toxic but odorless substances by mistake. For example, it is added to industrial alcohol, ethylene glycol or methanol that tastes similar to ordinary alcohol, antifreeze, paint, toilet cleaner, dynamic , liquid soap, and shampoo. In addition, it will also be added In special nail polishes, it is used to avoid the bad habits of children biting their nails, as well as expulsions to expel large beasts. The impact of long-term exposure to this substance on human health is uncertain. |
| Chemical structure | Denatonium benzoate is a quaternary ammonium salt formed by combining quaternary ammonium salt cations with inert anions such as benzoate ions or saccharin anions. The structure of the cation of this substance is similar to that of the local anesthetic lidocaine, and the difference is only that there is an additional benzyl functional group on the nitrogen atom of the amino group. |
| biological activity | Denatonium benzoate (THS-839) is the most bitter compound known. It is often used as an aversion agent (bitter agent) to prevent inappropriate intake. It is used in industrial alcohol, antifreeze, nail biting prevention, respirator mask coordination test, animal repellent, liquid soap and shampoo. |
| use | as flavoring agent |
Last Update：2024-04-09 21:01:54
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