Tetrabutylammonium hydrogen sulfate

The Tetrabutylammonium hydrogen sulfate, with the CAS registry number 32503-27-8, is also known as 1-Butanaminium, N,N,N-tributyl-, sulfate (1:1). It belongs to the product categories of Quarternary ammonium salts; Ammonium Polyhalides, etc. (Quaternary); Analytical Chemistry; HPLC Ion-Pair Reagents for Acidic Samples; Ion-Pair Reagents for HPLC; Quaternary Ammonium Compounds; Ion-pair Reagents; Miscellaneous Reagents. Its EINECS number is 251-068-5. This chemical's molecular formula is C₁₆H₃₅N·H₂SO₄ and molecular weight is 339.53. What's more, its systematic name is N,N,N-tributylbutan-1-aminium hydrogen sulfate. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices. It is used as phase transfer catalysts and ion pair chromatography reagents.

Physical properties of Tetrabutylammonium hydrogen sulfate are: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 2.78; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12.

Preparation: this chemical can be prepared by tetrabutylammonium; thiocyanate at the temperature of 75 °C. This reaction will need reagent conc. H₂SO₄ and solvent H₂O with the reaction time of 1 hour. The yield is about 83%.

Uses of Tetrabutylammonium hydrogen sulfate: it can be used to produce tetrabutylammonium; cyanide at the ambient temperature. It will need reagent 10 M KOH and solvents CH₂Cl₂, H₂O with the reaction time of 5 min. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
(2)Std. InChI: InChI=1S/C16H36N.H2O4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h5-16H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
(3)Std. InChIKey: SHFJWMWCIHQNCP-UHFFFAOYSA-M