Methyl 6-oxoheptanoate

Base Information

• Chemical Name: Methyl 6-oxoheptanoate
• CAS No.: 2046-21-1
• Molecular Formula: C8H14 O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• NSC Number: 148317
• DSSTox Substance ID: DTXSID40302070
• Nikkaji Number: J132.384I
• Mol file: 2046-21-1.mol

Synonyms:Methyl 6-oxoheptanoate;2046-21-1;Heptanoic acid, 6-oxo-, methyl ester;6-oxo-heptanoic acid methyl ester;MFCD22376711;Methyl6-Oxoheptanoate;Methyl 6-oxo-heptanoate;Methyl 6-oxoheptanoate, 95%;SCHEMBL1706595;DTXSID40302070;5-Acetylvaleric acid, methyl ester;CAA04621;NSC148317;AKOS016005447;CS-W022881;DS-3805;NSC 148317;NSC-148317;SY046102;FT-0704371;F16317;EN300-7419055

Chemical Property of Methyl 6-oxoheptanoate

Chemical Property:

• Vapor Pressure: 0.0782mmHg at 25°C
• Boiling Point: 227.3°Cat760mmHg
• Flash Point: 91.9°C
• PSA: 43.37000
• Density: 0.981g/cm³
• LogP: 1.30880
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

98% ^*data from raw suppliers

Methyl6-oxoheptanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCCC(=O)OC

Technology Process of Methyl 6-oxoheptanoate

There total 8 articles about Methyl 6-oxoheptanoate 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: 60.0%

vanadium(V) oxytriethoxide (1686-22-2) + 2-Methylcyclohexanone (583-60-8) → methyl 6-oxoheptanoate (2046-21-1) + ethyl 6-oxoheptanoate (30956-41-3)

Guidance literature:

With oxygen; In methanol; for 30h;

DOI:10.1246/bcsj.62.2399

Reference yield: 59.0%

methanol (67-56-1) + 2-Methylcyclohexanone (583-60-8) → methyl 6-oxoheptanoate (2046-21-1) + 2-methoxy-2-methylcyclohexanone (185035-74-9)

Guidance literature:

With cerium(IV) sulphate; iodine; at 50 ℃; for 9h;

DOI:10.1039/a806288i

Reference yield: 51.0%

methyl heptanoate (106-73-0) → methyl 6-oxoheptanoate (2046-21-1) + methyl 5-oxoheptanoate (17745-32-3) + methyl 4-oxoheptanoate (49770-81-2)

Guidance literature:

With [Fe^II(N,N'-(bis(2-pyridylmethyl)-(S,S)-2,2'-bipyrrolidine))(CH₃CN)₂](SbF₆)₂; dihydrogen peroxide; acetic acid; In acetonitrile; at 25 ℃; for 0.5h; regioselective reaction;

DOI:10.1126/science.1183602

upstream raw materials:

diazomethane

cyclohexene

methanol

1-methylcyclohex-1-ene

Downstream raw materials:

(+/-)-Ethyl 6-hydroxyheptanoate

5-[1,8]-naphthyridin-2-yl-pentanoic acid methyl ester

ethyl 4-(1-(4-bromobenzyl)-5-methoxy-2-methyl-1H-indol-3-yl)butanoate

Refernces

• 1、 Chen, Mark S.,White, M. Christina. "Combined effects on selectivity in Fe-catalyzed methylene oxidation". scheme or table. p. 533 - 571. Retrieved 2010/10/05.
• 2、 He, Liangyou,Kanamori, Miyuki,Horiuchi, C. Akira. "Oxidation of 2-alkylcycloalkanones with iodine-cerium(IV) salts in alcohols". . p. 122 - 123. Retrieved 2007/10/03.