Methyl 4-formylhexanoate

Base Information

• Chemical Name: Methyl 4-formylhexanoate
• CAS No.: 66757-48-0
• Molecular Formula: C₈H₁₄O₃
• Molecular Weight: 158.197
• DSSTox Substance ID: DTXSID30446336
• Nikkaji Number: J531.451H

Synonyms:methyl 4-formylhexanoate;66757-48-0;4-FORMYL-HEXANOIC ACID METHYL ESTER;methyl4-formylhexanoate;SCHEMBL11352922;DTXSID30446336;DHDSIIHECXDOOG-UHFFFAOYSA-N;4-Formylhexanoic acid methyl ester;MFCD11505962;AKOS006325456;AS-5930;SB38214

Chemical Property of Methyl 4-formylhexanoate

Chemical Property:

• Boiling Point: 95-98 °C(Press: 10 Torr)
• Density: 0.977±0.06 g/cm3(Predicted)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 131

Purity/Quality:

97% ^*data from raw suppliers

4-Formyl-hexanoicacidmethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCC(=O)OC)C=O

Technology Process of Methyl 4-formylhexanoate

There total 11 articles about Methyl 4-formylhexanoate 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: 85.0%

methyl 3-ethyl-2-piperidinocyclobutanecarboxylate (19244-61-2) → methyl 4-formylhexanoate (66757-48-0)

Guidance literature:

With hydrogenchloride; for 1h; Heating;

DOI:10.1039/b316899a

Reference yield: 82.0%

1-(1'-piperidyl)-1-propene (24461-41-4) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → methyl 4-formylhexanoate (66757-48-0)

Guidance literature:

Reference yield: 45.0%

4-[1-Morpholin-4-yl-meth-(E)-ylidene]-hexanoic acid methyl ester (94608-08-9) → methyl 4-formylhexanoate (66757-48-0)

Guidance literature:

With acetic acid;

DOI:10.1515/znb-1982-0624

upstream raw materials:

methyl 3-ethyl-2-piperidinocyclobutanecarboxylate

methyl 3-hexenoate

carbon monoxide

butyraldehyde

Downstream raw materials:

4-Benzyl-4-formyl-hexanoic acid methyl ester

2,16-didehydro-3-phenyl-14,16-bis(methoxycarbonyl)-3,14-secoaspidospermidine (20α,21α)

2,16-didehydro-3-phenyl-14,16-bis(methoxycarbonyl)-3,14-secoaspidospermidine (20β,21α)

4-{[(E)-2-(3,4-Dimethoxy-phenyl)-ethylimino]-methyl}-hexanoic acid methyl ester

Refernces

Synthesis of (-)-(1′S,4aS,8aR)- and (+)-(1′S,4aR,8aS)-4a-ethyl-1-(1′-phenylethyl)-octahydroquinolin- 7-ones

10.1016/S0957-4166(01)00391-3

The study in the provided scholarly article focuses on the synthesis of specific octahydroquinolin-7-ones, which are compounds derived from aspidosperma alkaloids and are important in asymmetric synthesis. The researchers synthesized the enamine (?)-(1’S)-5-ethyl-1-(1’-phenylethyl)-1,2,3,4-tetrahydropyridine 4 and used it to create (?)-(1’S,4aS,8aR)- and (+)-(1’S,4aR,8aS)-4a-ethyl-1-(1’-phenylethyl)-octahydroquinolin-7-ones 5 and 6. Key chemicals used in the study include (?)-(S)-1-phenylethylamine, 4-formyl-hexanoic acid methyl ester, LiAlH4/THF for reduction, and methyl vinyl ketone (MVK) in the presence of KOH/18-crown-6/methanol. These chemicals served various purposes, such as starting materials for the synthesis, a reducing agent, and reagents for the condensation reaction to form the desired octahydroquinolin-7-ones. The study also reports an X-ray study of compound 6, which confirmed the cis-fused ring structure and absolute configurations of the stereogenic centers. The purpose of these chemical syntheses was to explore the applications of 3,4-dihydro-1H-pyridin-2-ones in asymmetric synthesis and to prepare compounds 5 and 6 with specific stereochemistries.

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