2-Oxononanoic acid

Base Information

• Chemical Name: 2-Oxononanoic acid
• CAS No.: 13139-94-1
• Molecular Formula: C9H16 O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• NSC Number: 90358
• DSSTox Substance ID: DTXSID90293520
• Nikkaji Number: J206.104J
• Wikidata: Q27124340
• Metabolomics Workbench ID: 1546
• Mol file: 13139-94-1.mol

Synonyms:2-oxononanoic acid;13139-94-1;n-heptanoyl acetic acid;2-oxo-nonanoic acid;Nonanoic acid, 2-oxo-;oxononanoic acid;Nonanoic acid, oxo-;2-oxononanoicacid;2-Ketopelargonic acid;NCIOpen2_001286;SCHEMBL3016254;CHEBI:55523;DTXSID90293520;NSC90358;LMFA01060022;NSC 90358;NSC-90358;EN300-128962;A901107;Q27124340

Chemical Property of 2-Oxononanoic acid

Chemical Property:

• Vapor Pressure: 0.00519mmHg at 25°C
• Melting Point: 67-68 °C
• Boiling Point: 254.9°Cat760mmHg
• PKA: 2.67±0.54(Predicted)
• Flash Point: 122.2°C
• PSA: 54.37000
• Density: 1.02g/cm³
• LogP: 2.00060
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

99% ^*data from raw suppliers

2-oxononanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Oxononanoic acid

There total 25 articles about 2-Oxononanoic 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: 89.0%

ethyl 2-oxononaoate (56275-57-1) → 2-oxononanoic acid (13139-94-1)

Guidance literature:

With hydrogenchloride; acetic acid; at 50 ℃; for 3h;

DOI:10.1021/jo00308a012

Reference yield: 72.0%

2-heptylacrylic acid (1118-91-8) → 2-oxononanoic acid (13139-94-1)

Guidance literature:

2-heptylacrylic acid; With ozone; In dichloromethane; at -78 ℃;

With triphenylphosphine; In dichloromethane; at -78 - 20 ℃; Further stages.;

DOI:10.1016/j.tet.2004.04.013

Reference yield: 47.0%

1-nonyne (3452-09-3) → nonanoic acid (112-05-0) + 2-oxononanoic acid (13139-94-1)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); In dichloromethane; for 48h;

DOI:10.1021/jo00129a010

upstream raw materials:

3-hexyl-oxirane-2,2-dicarboxylic acid diethyl ester

2-oxononanamide

2-(1-Chloro-heptyl)-2-hydroxy-malonic acid

ethyl 2-oxononaoate

Downstream raw materials:

(S)-2-amino-nonanoic acid

Refernces

• 1、 Zhu, Zuolin,Espenson, James H.. "Oxidation of Alkynes by Hydrogen Peroxide Catalyzed by Methylrhenium Trioxide". . p. 7728 - 7732. Retrieved 2007/10/03.
• 2、 Asano,Yamada,Kato,Yamaguchi,Hibino,Hirai,Kondo. "Enantioselective synthesis of (S)-amino acids by phenylalanine dehydrogenase from Bacillus sphaericus: use of natural and recombinant enzymes". . p. 5567 - 5571. Retrieved 2007/10/02.