2-Butylheptanal

Base Information

• Chemical Name: 2-Butylheptanal
• CAS No.: 998-62-9
• Molecular Formula: C11H22O
• Molecular Weight: 170.295
• DSSTox Substance ID: DTXSID90508863
• Nikkaji Number: J875.053J
• Mol file: 998-62-9.mol

Synonyms:2-BUTYLHEPTANAL;998-62-9;2-butyl heptanal;SCHEMBL8391264;DTXSID90508863

Chemical Property of 2-Butylheptanal

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 170.167065321
• Heavy Atom Count: 12
• Complexity: 99.2

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CCCC)C=O

Technology Process of 2-Butylheptanal

There total 4 articles about 2-Butylheptanal 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: 90.0%

5-decyne (1942-46-7) + carbon monoxide (201230-82-2) → 2-butyl-heptanal (998-62-9) + (E)-2-butylhept-2-enal (88829-98-5)

Guidance literature:

With hydrogen; acetylacetonatodicarbonylrhodium(l); 6,6'-<<3,3'-bis(1,1-dimethylethyl)-5,5'-dimethoxy<1,1'-biphenyl>-2,2'-diyl>bis(oxy)>bis(dibenzo)<1,3,2..; In dichloromethane; under 760 Torr; Yields of byproduct given; Ambient temperature;

Reference yield: 70.0%

5-decyne (1942-46-7) + carbon monoxide (201230-82-2) → 5-decene (19689-19-1) + 2-butyl-heptanal (998-62-9) + (E)-2-butylhept-2-enal (88829-98-5)

Guidance literature:

With (bis(tricyclohexyl)phosphine)palladium(II) dichloride; dicobalt octacarbonyl; hydrogen; triethylamine; In benzene; at 150 ℃; for 1h; under 53200 Torr; Title compound not separated from byproducts;

DOI:10.1021/ja9703887

Reference yield:

decane (124-18-5) → non-1-ene (124-11-8) + 2-butyl-heptanal (998-62-9) + 2-methyldecanal (19009-56-4) + undecylaldehyde (112-44-7)

Guidance literature:

RhCl(CO)(PMe₃)2; for 5h; under 760 Torr; Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts; Ambient temperature; Irradiation;

DOI:10.1246/cl.1988.155

upstream raw materials:

decane

carbon monoxide

5-decyne

Refernces

• 1、 Ishii,Miyashita,Kamita,Hidai. "Selective hydroformylation of internal acetylenes by PdCl2(PCy3)2: Remarkable synergistic effect of cobalt [4]". . p. 6448 - 6449. Retrieved 2007/10/03.
• 2、 Sakakura, Toshiyasu,Sasaki, Koushi,Tokunaga, Yuko,Wada, Keisuke,Tanaka, Masato. "Remarkable Effect of the Wavelength in the Photoassisted Carbonylation of the C-H Bond of Decane in the Presence of RhCl(CO)PR3)2 as the Catalyst". . p. 155 - 158. Retrieved 2007/10/02.