4,4-Dimethylhexanal

Base Information

• Chemical Name: 4,4-Dimethylhexanal
• CAS No.: 5932-91-2
• Molecular Formula: C₈H₁₆O
• Molecular Weight: 128.214
• DSSTox Substance ID: DTXSID90208058
• Nikkaji Number: J108.760F
• Wikidata: Q83082136
• Mol file: 5932-91-2.mol

Synonyms:4,4-DIMETHYLHEXANAL;Hexanal, 4,4-dimethyl-;5932-91-2;4,4-dimethyl hexanal;4,4-Dimethylhexanal #;SCHEMBL1782658;DTXSID90208058;EN300-1843584

Chemical Property of 4,4-Dimethylhexanal

Chemical Property:

• Vapor Pressure: 2.38mmHg at 25°C
• Boiling Point: 160.5°C at 760 mmHg
• Flash Point: 41.5°C
• PSA: 17.07000
• Density: 0.811g/cm³
• LogP: 2.40170
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 84.6

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C)CCC=O

Technology Process of 4,4-Dimethylhexanal

There total 6 articles about 4,4-Dimethylhexanal 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:

3,3-dimethyl-1-pentene (3404-73-7) + carbon monoxide (201230-82-2) → 4,4-dimethyl-hexanal (5932-91-2)

Guidance literature:

With hydrogen; triphenylphosphine; di-μ-acetato-bis(η4-1,5-cyclooctadiene)dirhodium(I); In benzene; at 90 ℃; under 15001.2 Torr;

DOI:10.1016/0022-328X(95)05748-E

Reference yield:

4,4-dimethyl-hexanenitrile (101251-92-7) → 4,4-dimethyl-hexanal (5932-91-2)

Guidance literature:

With hydrogenchloride; diisobutylaluminium hydride; In 1,4-dioxane; diethyl ether; water; toluene;

Reference yield:

1,1-dimethylpropylmagnesium chloride (28276-08-6) → 4,4-dimethyl-hexanal (5932-91-2)

Guidance literature:

Multi-step reaction with 2 steps

1: (i), (ii) Br₂, (iii) Mg, (iv) (oxidation)

2: CaCO₃, (PhCO)2O₂ / benzene / 5 h / Heating

With calcium carbonate; dibenzoyl peroxide; In benzene;

DOI:10.1016/S0040-4020(01)98366-8

upstream raw materials:

4,4-Dimethyl-1-hexanol

lead(IV) tetraacetate

3,3-dimethyl-1-pentene

carbon monoxide