4-Oxoheptanoic acid

Base Information

• Chemical Name: 4-Oxoheptanoic acid
• CAS No.: 924-97-0
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID80415259
• Nikkaji Number: J206.097C
• Wikidata: Q82224209
• Metabolomics Workbench ID: 1537
• Mol file: 924-97-0.mol

Synonyms:4-oxoheptanoic acid;924-97-0;Heptanoic acid, 4-oxo-;4-oxo-heptanoic acid;3-butyrl propionic acid;MFCD01320167;pentanoneacetic acid;4-Ketoenanthic acid;SCHEMBL123423;DTXSID80415259;CHEBI:165433;LMFA01060013;AKOS010910034

Chemical Property of 4-Oxoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.00215mmHg at 25°C
• Boiling Point: 268.7oC at 760 mmHg
• Flash Point: 130.6oC
• PSA: 54.37000
• Density: 1.061g/cm3
• LogP: 1.22040
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

4-Oxoheptanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)CCC(=O)O

Technology Process of 4-Oxoheptanoic acid

There total 20 articles about 4-Oxoheptanoic acid 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: 83.0%

2-(morpholin-4-yl)pentanenitrile (100383-90-2) + acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) → 4-oxo-heptanoic acid (924-97-0)

Guidance literature:

2-(morpholin-4-yl)pentanenitrile; With sodium hydride; In N,N-dimethyl-formamide; at 0 ℃; for 0.5h;

acrylic acid methyl ester; In N,N-dimethyl-formamide; at 0 - 20 ℃;

Reference yield: 78.0%

1-ethyl (+/-)-2-ethyl-3-oxohexanedioate (141090-16-6) → 4-oxo-heptanoic acid (924-97-0)

Guidance literature:

With hydrogenchloride; water; for 1h; Heating;

DOI:10.1055/s-1992-26112

Reference yield: 46.0%

carbon monoxide (201230-82-2) + (2-((di-t-butylphosphino)methyl)pyridine)Ni(κC,κO-CH2CH2COO) + diethylzinc (557-20-0) → 4-oxo-heptanoic acid (924-97-0) + (2-((di-t-butylphosphino)methyl)pyridine)Ni(CO)2

Guidance literature:

In tetrahydrofuran; at 20 ℃; under 25 Torr;

DOI:10.1039/c4dt01221f

upstream raw materials:

succinic acid anhydride

methyl 4-oxoheptanoate

2-butyrylsuccinic acid dimethyl ester

2-butyrylsuccinic acid diethyl ester

Downstream raw materials:

C₁₄H₂₅NO₂

C₂₁H₂₀ClNO₄

2-(1-(4-chlorobenzoyl)-5-methoxy-2-propyl-1H-indol-3-yl)acetic acid

4-Hydroxy-heptansaeure-hydrazid

Refernces

• 1、 Greenburg, Zoe R.,Jin, Dong,Williard, Paul G.,Bernskoetter, Wesley H.. "Nickel promoted functionalization of CO2 to anhydrides and ketoacids". . p. 15990 - 15996. Retrieved 2015/01/08.
• 2、 Pawar,Waghmare,Lokhande. "A simple synthesis of α-methyl-γ-keto acids". . p. 2549 - 2551. Retrieved 2007/10/03.