2-Methyloctanal

Base Information

• Chemical Name: 2-Methyloctanal
• CAS No.: 7786-29-0
• Deprecated CAS: 72598-55-1,1422458-99-8
• Molecular Formula: C₉H₁₈O
• Molecular Weight: 142.241
• Hs Code.: 2912190090
• European Community (EC) Number: 232-093-0
• UNII: L193398KLN
• DSSTox Substance ID: DTXSID2052528
• Nikkaji Number: J65.643G
• Wikidata: Q27282585
• Metabolomics Workbench ID: 45036
• Mol file: 7786-29-0.mol

Synonyms:2-Methyloctanal;7786-29-0;2-Methyloctanaldehyde;OCTANAL, 2-METHYL-;alpha-Methyloctanal;Methyl hexyl acetaldehyde;Methylhexylacetaldehyde;FEMA No. 2727;2-METHYL OCTANAL;EINECS 232-093-0;UNII-L193398KLN;L193398KLN;2-methyl-octanal;2 - methyloctanal;2-Methyl-1-octanal;2-Methyl- 1-octanal;.ALPHA.-METHYLOCTANAL;SCHEMBL112654;2-METHYLOCTANAL [FHFI];DTXSID2052528;FEMA 2727;(+/-)-2-METHYLOCTANAL;CHEBI:179603;AKOS006275491;LS-2947;FT-0647457;A1-31717;Q27282585

Chemical Property of 2-Methyloctanal

Chemical Property:

• Vapor Pressure: 0.759mmHg at 25°C
• Melting Point: -18°C (estimate)
• Refractive Index: 1.4230
• Boiling Point: 183.7°C at 760 mmHg
• Flash Point: 58.9°C
• PSA: 17.07000
• Density: 0.813g/cm³
• LogP: 2.79180
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 142.135765193
• Heavy Atom Count: 10
• Complexity: 78.8

Purity/Quality:

99%, ^*data from raw suppliers

2-Methyloctanal 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)C=O
• Description: 2-Methyloctanal has a delicate, floral odor (rose- or lily-like). Prepared by heating methoxymethyl hexyl carbinol with oxalic acid or with anhydrous formic acid; also from hexanal and propionic aldehyde, Darzen’s synthesis of reacting methyl hexyl ketone and ethyl chloroacetate with sodium ethylate; the resulting ester is then hydrolyzed to the acid and this heated under vacuum.

Technology Process of 2-Methyloctanal

There total 190 articles about 2-Methyloctanal 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: 81.0%

oct-7-enal (21573-31-9) → 2-methyl-1-octanal (49642-49-1,55352-42-6,72598-55-1,7786-29-0) + nonanedial (51651-40-2)

Guidance literature:

With carbon monoxide; hydrogen; lithium p-diphenylphosphinobenzenesulfonate;

oct-7-enal; for 4h; under 7500.75 Torr;

Reference yield: 66.5%

(E)-3-octene (14919-01-8) + carbon monoxide (201230-82-2) → 2-ethylheptanal (27649-40-7) + 2-methyl-1-octanal (49642-49-1,55352-42-6,72598-55-1,7786-29-0) + 2-n-propylhexanal (140238-46-6,140238-47-7,27644-47-9)

Guidance literature:

With zinc 5,10,15,20-tetraphenylporphyrin; N-ethyl-N,N-diisopropylamine; tri(pyridin-3-yl)phosphine; acetylacetonatodicarbonylrhodium(l); In toluene; at 40 ℃; for 42h;

DOI:10.1021/ja063294i

Reference yield: 58.0%

oct-1-ene (111-66-0,25068-25-1) + carbon monoxide (201230-82-2) → nonan-1-al (124-19-6) + 2-ethylheptanal (27649-40-7) + 2-methyl-1-octanal (49642-49-1,55352-42-6,72598-55-1,7786-29-0)

Guidance literature:

With hydrogen; In CO₂ (carbon dioxide); at 40 ℃; for 20h;

upstream raw materials:

1-ethoxy-2-methyl-octan-2-ol

3-hydroxydecanoic acid

trans-4-Octene

carbon monoxide

Downstream raw materials:

6'-epi-Aranorosin

Aranorosin

Gymnastatin H

methyl 2-[(2E,4E)-4,6-dimethyldodeca-2,4-dienamido]-3-(4-t-butyldimethylsilyloxyphenyl)-propanoate

Refernces

• 1、 Liu, Lei,Chen, Xiao-Chao,Yang, Shu-Qing,Yao, Yin-Qing,Lu, Yong,Liu, Ye. "Insight into decomposition of formic acid to syngas required for Rh-catalyzed hydroformylation of olefins". . p. 406 - 415. Retrieved 2020/12/07.
• 2、 -. "Methyl-modified cage-type phosphorus ligand and preparation method thereof Preparation method and application thereof". Paragraph 0075-0084; 0087-0088. . Retrieved 2021/09/15.