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Denatonium saccharide

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Name

Denatonium saccharide

EINECS 623-097-7
CAS No. 90823-38-4 Density N/A
PSA 88.69000 LogP 5.68580
Solubility N/A Melting Point 182 °C
Formula C21H29N2O.C7H4NO3S Boiling Point N/A
Molecular Weight 507.65 Flash Point N/A
Transport Information N/A Appearance solid
Safety 26-36-37/39 Risk Codes 22-36/37/38-20/21/22
Molecular Structure Molecular Structure of 90823-38-4 (Denatonium saccharide) Hazard Symbols IrritantXi,HarmfulXn
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);

 

Denatonium saccharide 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

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