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Methyltrioctylammonium hydrogen sulfate

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Name

Methyltrioctylammonium hydrogen sulfate

EINECS N/A
CAS No. 59158-14-4 Density 0.91 g/cm3
PSA 85.81000 LogP 8.59990
Solubility N/A Melting Point 61-65 ºC
Formula C25H55NO4S Boiling Point N/A
Molecular Weight 465.78 Flash Point N/A
Transport Information N/A Appearance N/A
Safety S26 Risk Codes R36/37/38   
Molecular Structure Molecular Structure of 59158-14-4 (Methyltrioctylammonium hydrogen sulfate) Hazard Symbols
Synonyms

hydrogen sulfate,methyl(trioctyl)azanium

 

Methyltrioctylammonium hydrogen sulfate Specification

The Methyltrioctylammonium hydrogen sulfate with cas registry number of 59158-14-4, belongs to the following product categories: (1)Ammonium Polyhalides, etc. (Quaternary); (2)Quaternary Ammonium Compounds; (3)Ammonium Salts; (4)AmmoniumGreener Alternatives: Catalysis; (5)Chemical Synthesis; (6)Ionic Liquids; (7)Phase Transfer Catalysts. And its systematic name is N-methyl-N,N-dioctyloctan-1-aminium hydrogen sulfate.

Physical properties about this chemical are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 58; (6)ACD/BCF (pH 7.4): 58; (7)ACD/KOC (pH 5.5): 640; (8)ACD/KOC (pH 7.4): 640; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 85.81 Å2.

When you are using this chemical, please be cautious about it as the following:
The Methyltrioctylammonium hydrogen sulfate irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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-]S(=O)(=O)O.C(C[N+](C)(CCCCCCCC)CCCCCCCC)CCCCCC;
(2)InChI:InChI=1/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1;
(3)InChIKey:MWSPFHZPVVWJCO-REWHXWOFAX;
(4)Std. InChI:InChI=1S/C25H54N.H2O4S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;1-5(2,3)4/h5-25H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1;
(5)Std. InChIKey:MWSPFHZPVVWJCO-UHFFFAOYSA-M

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