5-Oxooctanoic acid

Base Information

• Chemical Name: 5-Oxooctanoic acid
• CAS No.: 3637-14-7
• Molecular Formula: C8H14O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• NSC Number: 131619
• UNII: 6ID3A8OXKR
• DSSTox Substance ID: DTXSID90189893
• Nikkaji Number: J21.857J
• Wikidata: Q27264953
• Metabolomics Workbench ID: 1543
• Mol file: 3637-14-7.mol

Synonyms:5-Oxooctanoic acid;3637-14-7;Octanoic acid, 5-oxo-;5-oxo-octanoic acid;5-Keto-n-caprylic acid;NSC-131619;FEMA No. 4455;6ID3A8OXKR;MFCD01320168;UNII-6ID3A8OXKR;5-Oxooctanoicacid;NSC131619;Octanoic acid,5-oxo-;SCHEMBL1873457;DTXSID90189893;CHEBI:180337;LMFA01060019;AKOS006277889;AS-56942;CS-0323350;D93029;Q27264953

Chemical Property of 5-Oxooctanoic acid

Chemical Property:

• Vapor Pressure: 0.000273mmHg at 25°C
• Refractive Index: 1.447
• Boiling Point: 299.9 °C at 760 mmHg
• Flash Point: 149.4 °C
• PSA: 54.37000
• Density: 1.038 g/cm³
• LogP: 1.61050
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 140

Purity/Quality:

99% ^*data from raw suppliers

5-Oxooctanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)CCCC(=O)O

Technology Process of 5-Oxooctanoic acid

There total 1 articles about 5-Oxooctanoic 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:

2-acetyl-2-butyryl-glutaric acid diethyl ester + furan-2,3,5(4H)-trione pyridine (1:1) → 5-oxo-octanoic acid (3637-14-7) + 5-ketohexanoic acid (3128-06-1)

Guidance literature:

DOI:10.1038/sj.bjp.0703324

Reference yield: 78.0%

hydrogen ethyl malonate (1071-46-1) + 5-oxo-octanoic acid (3637-14-7) → ethyl 6-oxo-2-propylcyclohex-1-enecarboxylate

Guidance literature:

5-oxo-octanoic 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

Reference yield:

5-oxo-octanoic acid (3637-14-7) → coniine (458-88-8)

Guidance literature:

Multi-step reaction with 4 steps

1: toluene / Heating

2: Et₃SiH, TiCl₄

3: 80 percent / Na, liq. NH₃

4: 55 percent / AlH₃

With aluminium hydride; triethylsilane; ammonia; sodium; titanium tetrachloride; In toluene;

DOI:10.1016/0957-4166(95)00348-S

Downstream raw materials:

5-Oxo-octansaeure-ethylester

Octanoic acid

(R)-5-Hydroxy-octanoic acid

(3S,8aR)-3-Phenyl-8a-propyl-hexahydro-oxazolo[3,2-a]pyridin-5-one