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| CAS No.: | 90823-38-4 |
|---|---|
| Name: | Denatonium saccharide |
| Molecular Structure: | |
|
|
| Formula: | C21H29N2O.C7H4NO3S |
| Molecular Weight: | 507.65 |
| Synonyms: | Amerex;Ro-Pel;Super Vilex;UNII-G2NT7SMW7M;Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl) amino]-2-oxoethyl]-N,N-diethyl-,salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1); |
| EINECS: | 623-097-7 |
| Melting Point: | 182 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 26-36-37/39 |
| PSA: | 88.69000 |
| LogP: | 5.68580 |
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Specification
The CAS register number of Denatonium saccharide is 90823-38-4. It also can be called as N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-benzenemethanaminium saccharide and the IUPAC name about this chemical is benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium; 1,1-dioxo-1,2-benzothiazol-3-olate. The molecular formula about this chemical is C21H29N2O.C7H4NO3S;C28H33N3O4S and the molecular weight is 507.65. It belongs to the following product categories which include Carbohydrates; Carbohydrates A to; Carbohydrates D-FBiochemicals and Reagents; Polysaccharide and so on. This chemical is a white powder with an extremely bitter taste.
Physical properties about Denatonium saccharide are: (1)ACD/LogP: 0.09; (2)ACD/LogD (pH 5.5): 0.08; (3)ACD/LogD (pH 7.4): 0.08; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26.49; (7)ACD/KOC (pH 7.4): 26.49; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 20.31Å2.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed, it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1C)C)C[N+](Cc2ccccc2)(CC)CC.[O-]/C2=N/S(=O)(=O)c1ccccc12
(2)InChI: InChI=1/C21H28N2O.C7H5NO3S/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;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9)
(3)InChIKey: AOVWCKBXCSVODH-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C21H28N2O.C7H5NO3S/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;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9)
(5)Std. InChIKey: AOVWCKBXCSVODH-UHFFFAOYSA-N