4-Oxoundecanoic acid

Base Information

• Chemical Name: 4-Oxoundecanoic acid
• CAS No.: 22847-06-9
• Molecular Formula: C11H20 O3
• Molecular Weight: 200.278
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID40945542
• Nikkaji Number: J206.121J
• Wikidata: Q82922920
• Metabolomics Workbench ID: 1558
• Mol file: 22847-06-9.mol

Synonyms:4-oxoundecanoic acid;4-oxo-undecanoic acid;22847-06-9;3-capryl propionic acid;Undecanoic acid, 4-oxo-;4-KETOUNDECANOIC ACID;SCHEMBL5188221;DTXSID40945542;CHEBI:180328;KBWRWCSRYCKEOR-UHFFFAOYSA-N;LMFA01060035;AKOS010910030;F74722

Chemical Property of 4-Oxoundecanoic acid

Chemical Property:

• Melting Point: 77 °C
• Boiling Point: 160-164 °C(Press: 1.5 Torr)
• PKA: 4.78±0.17(Predicted)
• PSA: 54.37000
• Density: 0.992±0.06 g/cm3(Predicted)
• LogP: 2.78080
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

98%Min ^*data from raw suppliers

4-KETOUNDECANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)CCC(=O)O

Technology Process of 4-Oxoundecanoic acid

There total 16 articles about 4-Oxoundecanoic 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: 72.5%

succinic acid anhydride (108-30-5) + Heptylmangan(II)iodid (62485-88-5) → 4-oxoundecanoic acid (22847-06-9)

Guidance literature:

In diethyl ether; for 8h; Ambient temperature;

DOI:10.1055/s-1985-31101

Reference yield: 68.0%

(E)-4-Nitro-undec-4-enoic acid methyl ester (157560-06-0) → 4-oxoundecanoic acid (22847-06-9)

Guidance literature:

With sodium tetrahydroborate; dihydrogen peroxide; potassium carbonate; In methanol; for 20h; Ambient temperature;

DOI:10.1055/s-1994-25557

Reference yield: 68.0%

1-ethyl (+/-)-2-hexyl-3-oxohexanedioate (141882-62-4) → 4-oxoundecanoic acid (22847-06-9)

Guidance literature:

With hydrogenchloride; water; for 1h; Heating;

DOI:10.1055/s-1992-26112

upstream raw materials:

4-oxo-undec-2t-enoic acid

4-hydroxyundecanoic acid

4-Oxoundecansaeure-ethylester

5-heptyl-2-oxo-2,3-dihydro-furan-3,4-dicarboxylic acid diethyl ester

Downstream raw materials:

(-)-(3R,7aS)-3-Phenyl-5-oxo-7a-heptyl-2,3,5,6,7,7a-hexahydropyrrolo<2,1-b>oxazole

4-hydroxyundecanoic acid

5-heptyldihydro-2(3H)-furanone

(-)-N-<2-(1-Hydroxy-2(R)-phenylethyl)>-5(R)-heptyl-2-pyrrolidine