4,4-Dimethylpentanal

Base Information

• Chemical Name: 4,4-Dimethylpentanal
• CAS No.: 926-36-3
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• European Community (EC) Number: 852-273-8
• DSSTox Substance ID: DTXSID00453698
• Nikkaji Number: J1.466.493I
• Mol file: 926-36-3.mol

Synonyms:4,4-dimethylpentanal;926-36-3;4,4-dimethyl pentanal;4,4-dimethyl-pentan-1-al;SCHEMBL269537;DTXSID00453698;DZWACSVTJIDBDB-UHFFFAOYSA-N;AKOS013286194;EN300-179328

Chemical Property of 4,4-Dimethylpentanal

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 68.9

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CCC=O

Technology Process of 4,4-Dimethylpentanal

There total 9 articles about 4,4-Dimethylpentanal 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:

4,4-dimethylpent-1-ene (762-62-9) → 4,4-dimethyl-pentan-2-one (590-50-1) + (E)-4,4-dimethyl-2-pentenal (22597-46-2) + 4,4-dimethylpentanal (926-36-3)

Guidance literature:

With dichloro bis(acetonitrile) palladium(II); oxygen; p-benzoquinone; copper(l) chloride; In water; tert-butyl alcohol; at 40 ℃; for 6h; under 760.051 Torr; regioselective reaction;

DOI:10.1002/cctc.202000472

Reference yield:

tert-butylethylene (558-37-2) + carbon monoxide (201230-82-2) → 2,2-Dimethylbutane (75-83-2) + 4,4-dimethylpentanal (926-36-3)

Guidance literature:

tert-butylethylene; carbon monoxide; With η4-1,5-cyclooctadiene-μ-2,4-pentanedionato-iridium(I); triphenylphosphine; In N-methylpyrrolidone; at 20 - 100 ℃; under 5250.53 Torr; Inert atmosphere; Autoclave;

With hydrogen; In N-methylpyrrolidone; at 100 ℃; for 20h; under 9750.98 Torr; regioselective reaction; Autoclave;

DOI:10.1002/anie.201001972

Reference yield:

tert-butylethylene (558-37-2) + carbon monoxide (201230-82-2) → 4,4-dimethyl-1-pentanol (3121-79-7) + 2,2-Dimethylbutane (75-83-2) + 4,4-dimethylpentanal (926-36-3)

Guidance literature:

With hydrogen; methanesulfonic acid; ; In toluene; at 100 ℃; under 38000 Torr; Product distribution; var. olefins;

DOI:10.1016/0022-328X(91)80190-U

upstream raw materials:

4,4-dimethyl-1-pentanol

lead(IV) tetraacetate

benzene

tert-butylethylene

Downstream raw materials:

2-neopentyl-acrylaldehyde

C₁₆H₂₈N₂O₃

Refernces

• 1、 Dingwall, Paul,Fuentes, José A.,Crawford, L. Ellis,Slawin, Alexandra M. Z.,Bühl, Michael,Clarke, Matthew L.. "Understanding a Hydroformylation Catalyst that Produces Branched Aldehydes from Alkyl Alkenes". supporting information. p. 15921 - 15932. Retrieved 2017/11/14.
• 2、 Gueven, Sabriye,Nieuwenhuizen, Marko M. L.,Hamers, Bart,Franke, Robert,Priske, Markus,Becker, Marc,Vogt, Dieter. "Kinetic explanation for the temperature dependence of the regioselectivity in the hydroformylation of neohexene". . p. 603 - 610. Retrieved 2014/03/21.