5-Methylhexanal

Base Information

• Chemical Name: 5-Methylhexanal
• CAS No.: 1860-39-5
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• Hs Code.: 2912190090
• DSSTox Substance ID: DTXSID20171827
• Nikkaji Number: J99.909A
• Wikidata: Q83041977
• Mol file: 1860-39-5.mol

Synonyms:isoheptylaldehyde;Isoheptanal;Isoheptylaldehyd;5-Methyl-capronaldehyd;Hexanal,5-methyl;5-methyl-hexanal;5-METHYLHEXAN-1-AL;

Chemical Property of 5-Methylhexanal

Chemical Property:

• Vapor Pressure: 5.92mmHg at 25°C
• Melting Point: -43.35°C (estimate)
• Refractive Index: 1.4121 (estimate)
• Boiling Point: 141.2°C at 760 mmHg
• Flash Point: 32.6°C
• PSA: 17.07000
• Density: 0.805g/cm³
• LogP: 2.01160
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 57.4

Purity/Quality:

97% ^*data from raw suppliers

5-Methylhexanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC=O
• Uses: An intermediate in the synthesis of flavolipids as antitumor agents.

Technology Process of 5-Methylhexanal

There total 25 articles about 5-Methylhexanal 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: 100.0%

5-methyl-1-hexanol (627-98-5) → 5-methylhexanal (1860-39-5)

Guidance literature:

With dipyridinium dichromate; In dichloromethane; for 21h; Ambient temperature;

DOI:10.1021/jo00090a012

Reference yield: 84.0%

N-methoxy-N,5-dimethylhexanamide (936642-42-1) → 5-methylhexanal (1860-39-5)

Guidance literature:

With diisobutylaluminium hydride; In dichloromethane; cyclohexane; at -78 ℃; for 3h; Inert atmosphere;

DOI:10.1055/s-0037-1610770

Reference yield:

N,N-diisorpopylformamide (2700-30-3) + C13H18I(1+)*BF4(1-) → 5-methylhexanal (1860-39-5) + 5-methylhex-1-yne (2203-80-7) + Formic acid (Z)-5-methyl-hex-1-enyl ester

Guidance literature:

at 50 ℃; for 6h; Title compound not separated from byproducts;

DOI:10.1039/a904220b

upstream raw materials:

6-methylhept-1-ene

5-methyl-1-hexanol

cis-2-Methyl-7-octadecen

4-Methyl-1-pentene

Downstream raw materials:

5-methyl-hexanal-(2,4-dinitro-phenylhydrazone)

6-methyl-2-heptanol

C₁₉H₂₆O₄

2-(3-methylbutyl)prop-2-en-1-ol

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