2-Oxoheptanedioic acid

Base Information

• Chemical Name: 2-Oxoheptanedioic acid
• CAS No.: 17126-90-8
• Molecular Formula: C7H10 O5
• Molecular Weight: 174.153
• Hs Code.: 2918300090
• European Community (EC) Number: 241-191-2
• UNII: C9WK7H3LKX
• DSSTox Substance ID: DTXSID30169053
• Nikkaji Number: J318.156A
• Wikidata: Q27140085
• Metabolomics Workbench ID: 66073
• ChEMBL ID: CHEMBL185075
• Mol file: 17126-90-8.mol

Synonyms:2-Oxoheptanedioic acid;17126-90-8;2-KETOPIMELIC ACID;alpha-KETOPIMELIC ACID;2-oxopimelic acid;2-Oxoheptanedionic acid;2-Oxo-heptanedioic acid;2-Oxopimelate;2-ketoheptanedionic acid;2-KETOPIMELICACID;C9WK7H3LKX;alpha-ketoheptanedionic acid;CHEMBL185075;CHEBI:72700;EINECS 241-191-2;a-Ketopimelinsaure;UNII-C9WK7H3LKX;SCHEMBL259198;.ALPHA.-OXOPIMELIC ACID;.ALPHA.-KETOPIMELIC ACID;DTXSID30169053;HEPTANEDIOIC ACID, 2-OXO-;BDBM50160721;AKOS006272625;2-Ketopimelic acid, >=90.0% (qNMR);CS-0234954;FT-0637501;EN300-150547;Q27140085

Chemical Property of 2-Oxoheptanedioic acid

Chemical Property:

• Vapor Pressure: 3.13E-06mmHg at 25°C
• Melting Point: 93-94 °C
• Boiling Point: 362.2°Cat760mmHg
• PKA: 2.59±0.54(Predicted)
• Flash Point: 187°C
• PSA: 91.67000
• Density: 1.334g/cm³
• LogP: 0.28510
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 174.05282342
• Heavy Atom Count: 12
• Complexity: 196

Purity/Quality:

98%Min ^*data from raw suppliers

2-OxoheptanedioicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCC(=O)O)CC(=O)C(=O)O

Technology Process of 2-Oxoheptanedioic acid

There total 12 articles about 2-Oxoheptanedioic 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: 88.9%

1-ethyl 2,5-dimethyl 1-oxopentane-1,2,5-tricarboxylate → 2-oxoheptane-1,7-dioate (17126-90-8)

Guidance literature:

With hydrogenchloride; In water; at 65 ℃; for 12h;

Reference yield: 60.0%

7-methoxy-6,7-dioxoheptanoic acid (245118-99-4) → 2-oxoheptane-1,7-dioate (17126-90-8)

Guidance literature:

With methanol; sodium hydroxide; In dichloromethane; for 1.5h;

Reference yield:

carbon monoxide (201230-82-2) + 5-bromovaleriansaeureisopropylester (13931-38-9) → 2-oxoheptane-1,7-dioate (17126-90-8)

Guidance literature:

With lithium hydroxide; dicobalt octacarbonyl; In tert-butyl alcohol; at 100 ℃; under 37503 Torr;

DOI:10.1002/prac.19923340409

upstream raw materials:

Cyclopentanon-⁽²⁾-oxalsaeure-⁽¹⁾

carbon monoxide

5-bromovaleriansaeureisopropylester

2-oxohept-4-ene-1,7-dioate

Downstream raw materials:

(s)-2,2-difluoroheptanedioic acid dimethyl ester

alpha-aminopimelic acid

6-aminohexanoic acid

Adipic acid

Refernces

• 1、 -. "INHIBITORS OF LYSINE BIOSYNTHESIS VIA THE DIAMINOPIMELATE PATHWAY". . . Retrieved 2020/01/24.
• 2、 Beisser, Juergen,Fell, Bernhard. "α-Oxocarbonsaeuren durch Ketocarboxylierung von Alkylbromiden". . p. 355 - 357. Retrieved 2007/10/02.