5-Oxo-heptanoic acid

Base Information

• Chemical Name: 5-Oxo-heptanoic acid
• CAS No.: 3637-13-6
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID10957697
• Nikkaji Number: J206.098A
• Wikidata: Q82938156
• Metabolomics Workbench ID: 1538
• Mol file: 3637-13-6.mol

Synonyms:5-oxo-heptanoic acid;5-Oxoheptanoic acid;3637-13-6;4-propionyl butyric acid;MFCD01320159;5-OXO-HEPTANOICACID;5-Ketoenanthic acid;SCHEMBL2382004;4-oxo-hexane-1-carboxylic acid;DTXSID10957697;CHEBI:179404;PHADZMIQVBXNAW-UHFFFAOYSA-N;LMFA01060014;AKOS006277322;CS-0451680

Chemical Property of 5-Oxo-heptanoic acid

Chemical Property:

• Vapor Pressure: 0.00065mmHg at 25°C
• Melting Point: 50 °C
• Boiling Point: 287oC at 760 mmHg
• PKA: 4.61±0.10(Predicted)
• Flash Point: 141.6oC
• 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:

97% ^*data from raw suppliers

5-Oxo-heptanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CCCC(=O)O

Technology Process of 5-Oxo-heptanoic acid

There total 2 articles about 5-Oxo-heptanoic 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:

ethylcyclopentane (1640-89-7) → 5-oxoheptanoic acid (3637-13-6) + acetic acid (64-19-7,77671-22-8) + propionic acid (802294-64-0,79-09-4) + heptan-3-one (106-35-4)

Guidance literature:

at 100 ℃;

DOI:10.1080/1065657X.2002.10702088

Reference yield:

diethyl ether (60-29-7,927820-24-4) + Glutaronitrile (544-13-8) + ethylmagnesium bromide (925-90-6) + toluene (108-88-3,15644-74-3,16713-13-6) → 5-oxoheptanoic acid (3637-13-6) + nonane-3,7-dione (2955-64-8) + 2-imino-6-oxo-1-(3-oxo-pentyl)-cyclohexanecarbonitrile

Guidance literature:

beim anschliessenden Behandeln mit wss.Schwefelsaeure;

Reference yield: 76.0%

5-oxoheptanoic acid (3637-13-6) + hydrogen ethyl malonate (1071-46-1) → ethyl 2-ethyl-6-oxocyclohex-1-enecarboxylate

Guidance literature:

5-oxoheptanoic acid; With 1,1'-carbonyldiimidazole; In tetrahydrofuran; at 20 ℃; for 6h; Inert atmosphere;

hydrogen ethyl malonate; With magnesium ethylate; In tetrahydrofuran; at 20 ℃; for 18h; Inert atmosphere;

DOI:10.1021/acs.orglett.7b01343

upstream raw materials:

diethyl ether

Glutaronitrile

ethylmagnesium bromide

toluene

Downstream raw materials:

oenanthic acid

ethyl 5-oxoheptanoate

(2S,3S,8aR)-8a-Ethyl-3-hydroxymethyl-2-phenyl-hexahydro-oxazolo[3,2-a]pyridin-5-one

(2R,3S,8aR)-8a-Ethyl-3-methyl-2-phenyl-hexahydro-oxazolo[3,2-a]pyridine-5-thione