3-Tert-butylsulfanylpropanal

Base Information

• Chemical Name: 3-Tert-butylsulfanylpropanal
• CAS No.: 77275-25-3
• Molecular Formula: C7H14 O S
• Molecular Weight: 146.2505
• European Community (EC) Number: 616-444-9
• NSC Number: 15885
• DSSTox Substance ID: DTXSID80280202
• Nikkaji Number: J3.508.379K
• Wikidata: Q82013354
• Mol file: 77275-25-3.mol

Synonyms:77275-25-3;3-tert-butylsulfanylpropanal;NSC15885;3-(tert-Butylthio)propanal;DTXSID80280202;NSC 15885;NSC-15885;AKOS012339918;J3.508.379K

Chemical Property of 3-Tert-butylsulfanylpropanal

Chemical Property:

• Vapor Pressure: 0.338mmHg at 25°C
• Boiling Point: 199.6°C at 760 mmHg
• Flash Point: 71.1°C
• Density: 0.941g/cm³
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 146.07653624
• Heavy Atom Count: 9
• Complexity: 83.4

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SCCC=O

Technology Process of 3-Tert-butylsulfanylpropanal

There total 2 articles about 3-Tert-butylsulfanylpropanal 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:

2-methylpropan-2-thiol (75-66-1) + acrolein (107-02-8,25068-14-8) → 3-(tert-butylsulfanyl)propanal (77275-25-3)

Guidance literature:

Reference yield:

vinyl (2-methyl-2-propyl) sulfide (14094-13-4) + carbon monoxide (201230-82-2) → 3-(tert-butylsulfanyl)propanal (77275-25-3) + (+)-2-(tert-butylthio)propanal + (-)-2-(tert-butylthio)propanal

Guidance literature:

With acetylacetonatodicarbonylrhodium(l); (R,S)-binaphos; hydrogen; In benzene; at 40 ℃; for 27h; under 76000 Torr; Yield given. Yields of byproduct given;

DOI:10.1016/0957-4166(95)00339-Q

Reference yield: 90.0%

triphenyl phosphite (101-02-0) + 3-(tert-butylsulfanyl)propanal (77275-25-3) + monophenylthiourea (103-85-5) → diphenyl [(RS)-1-(3-phenylthioureido)-3-(tert-butylsulfanyl)propyl]phosphonate (77275-32-2)

Guidance literature:

In acetic acid; 1.) room temp., 0.5 h, 2.) 80 deg C (oil bath), 0.5 h;

DOI:10.1055/s-1980-29312

upstream raw materials:

vinyl (2-methyl-2-propyl) sulfide

carbon monoxide

2-methylpropan-2-thiol

acrolein

Downstream raw materials:

diphenyl [(RS)-1-(3-phenylthioureido)-3-(tert-butylsulfanyl)propyl]phosphonate

diphenyl [(RS)-1-(tert-butoxycarbonylamino)-3-(tert-butylsulfanyl)propyl]phosphonate

diphenyl [(RS)-1-(benzyloxycarbonylamino)-3-(tert-butylsulfanyl)propyl]phosphonate

dimethyl [(RS)-1-(benzyloxycarbonylamino)-3-(tert-butylsulfanyl)propyl]phosphonate

Refernces