Isopropyl hydrogen sulphate

Base Information

• Chemical Name: Isopropyl hydrogen sulphate
• CAS No.: 6914-90-5
• Molecular Formula: C3H8 O4 S
• Molecular Weight: 140.16
• Hs Code.: 2905199090
• European Community (EC) Number: 230-021-2
• DSSTox Substance ID: DTXSID10219202
• Nikkaji Number: J23.995J
• Wikidata: Q83096118
• Mol file: 6914-90-5.mol

Synonyms:Isopropyl hydrogen sulphate;6914-90-5;propan-2-yl hydrogen sulfate;isopropyl sulfuric acid;EINECS 230-021-2;Sulfuric acid,mono(1-methylethyl) ester;isopropylsulfate;SCHEMBL374821;DTXSID10219202;Sulfuric acid, mono(1-methylethyl) ester

Chemical Property of Isopropyl hydrogen sulphate

Chemical Property:

• Melting Point: 245 °C
• PKA: -2.84±0.15(Predicted)
• PSA: 71.98000
• Density: 1.356g/cm³
• LogP: 1.29500
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 140.01432991
• Heavy Atom Count: 8
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OS(=O)(=O)O

Technology Process of Isopropyl hydrogen sulphate

There total 8 articles about Isopropyl hydrogen sulphate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

diammonium salt of phenyl phosphatosulfate (32599-82-9) + isopropyl alcohol (67-63-0,8013-70-5) → monoisopropyl sulfate (6914-90-5) + phosphoric acid monophenyl ester (701-64-4) + phenyl isopropyl phosphate (46355-07-1)

Guidance literature:

With N-ethylmorpholine;; magnesium(II) perchlorate; at 55 ℃; Rate constant; Product distribution; Mechanism; other aliphatic alcohols, var. metal(II) salts;

DOI:10.1246/bcsj.66.2931

Reference yield:

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) → monoisopropyl sulfate (6914-90-5) + diisopropyl sulfate (2973-10-6)

Guidance literature:

With sulfuric acid; at 0 - 10 ℃; under 2942.03 - 5148.6 Torr;

Reference yield:

→ monoisopropyl sulfate (6914-90-5)

Guidance literature:

With sulfuric acid;

upstream raw materials:

propene

isopropyl alcohol

diammonium salt of phenyl phosphatosulfate

sulfuric acid

Downstream raw materials:

Isopropyl acetate

2,3-dimethyl pentane

triptane

2,2-dimethylpentane

Refernces

• 1、 Eiki, Toshio,Negishi, Shin-ichi,Izumi, Mitsunori,Ishida, Naoko,Hada, Hiroshi. "Mg2+-Promoted P-O vs. S-O Bond Cleavage in the Alcoholyses of Phenyl Phosphatosulfate". . p. 2931 - 2935. Retrieved 2007/10/02.