2-(Phenylsulfanyl)heptanal

Base Information

• Chemical Name: 2-(Phenylsulfanyl)heptanal
• CAS No.: 35809-27-9
• Molecular Formula: C13H18OS
• Molecular Weight: 222.351
• DSSTox Substance ID: DTXSID30504521
• Nikkaji Number: J2.096.379D
• Mol file: 35809-27-9.mol

Synonyms:2-(PHENYLSULFANYL)HEPTANAL;35809-27-9;SCHEMBL809514;DTXSID30504521

Chemical Property of 2-(Phenylsulfanyl)heptanal

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 222.10783637
• Heavy Atom Count: 15
• Complexity: 164

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(C=O)SC1=CC=CC=C1

Technology Process of 2-(Phenylsulfanyl)heptanal

There total 10 articles about 2-(Phenylsulfanyl)heptanal 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: 88.0%

2-phenylthioheptanal tosylhydrazone (84980-54-1) → 2-(phenylthio)heptanal (35809-27-9)

Guidance literature:

With formaldehyd; boron trifluoride diethyl etherate; In water; acetone; for 16h; Ambient temperature;

Reference yield: 71.0%

1-Heptyne (628-71-7) + thiophenol (108-98-5) → 2-(phenylthio)heptanal (35809-27-9)

Guidance literature:

With tert.-butylhydroperoxide; water; oxygen; In tetrahydrofuran; at 25 ℃; for 48h;

DOI:10.1021/acs.joc.5b00641

Reference yield: 52.0%

heptanal (111-71-7) + N-phenylthiophthalimide (14204-27-4) → 2-(phenylthio)heptanal (35809-27-9) + 2,2-Bis-phenylsulfanyl-heptanal (77331-05-6)

Guidance literature:

heptanal; N-(((2S,4R)-4-(tert-butyldimethylsilyloxy)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide; In acetonitrile; at 20 ℃; for 0.166667h; Molecular sieve;

N-phenylthiophthalimide; In acetonitrile; at 20 ℃; for 36h; Product distribution / selectivity;

upstream raw materials:

2-chloro-heptanal

sodium thiophenolate

1-trimethylsilanyloxy-hept-1-ene

benzenesulfenyl chloride

Downstream raw materials:

2-Chloro-2-phenylsulfanyl-heptanal

(Z)-2-Phenylsulfanyl-hept-2-enal

2,2-Bis-phenylsulfanyl-heptanal

ethyl (E)-4-(phenylthio)non-2-enoate