6-Oxohexanoic acid

Base Information

• Chemical Name: 6-Oxohexanoic acid
• CAS No.: 928-81-4
• Molecular Formula: C6H10O3
• Molecular Weight: 130.144
• Hs Code.: 2918300090
• European Community (EC) Number: 822-766-2
• DSSTox Substance ID: DTXSID50239146
• Nikkaji Number: J12.274B
• Wikidata: Q27105685
• Metabolomics Workbench ID: 42125
• Mol file: 928-81-4.mol

Synonyms:6-oxohexanoic acid

Chemical Property of 6-Oxohexanoic acid

Chemical Property:

• Vapor Pressure: 0.00297mmHg at 25°C
• Melting Point: 85 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.441
• Boiling Point: 263.7 °C at 760 mmHg
• PKA: 4.70±0.10(Predicted)
• Flash Point: 127.5 °C
• PSA: 54.37000
• Density: 1.088 g/cm³
• LogP: 0.83030
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 130.062994177
• Heavy Atom Count: 9
• Complexity: 98.5

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCC(=O)O)CC=O

Technology Process of 6-Oxohexanoic acid

There total 25 articles about 6-Oxohexanoic 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: 38.0%

cyclohexene (110-83-8) → Adipic acid (124-04-9) + 5-formylvaleric acid (928-81-4)

Guidance literature:

cyclohexene; With ozone; In carbon dioxide; at 10 ℃; for 0.0166667h; under 36753.7 Torr;

With oxygen; In carbon dioxide; at 140 ℃; for 1h; under 78757.9 Torr;

Reference yield: 20.0%

2,9,15,16,17,18-Hexaoxa-tricyclo[8.4.2.23,8]octadecane (74515-80-3) → Adipic acid (124-04-9) + hexanedial (1072-21-5) + ethene (74-85-1) + 5-formylvaleric acid (928-81-4)

Guidance literature:

In n-heptane; at 100 ℃; Product distribution; other reagent - triphenylphosphine;

Reference yield:

cis-1,2-cyclohexane (1792-81-0) → Adipic acid (124-04-9) + 5-formylvaleric acid (928-81-4) + adipic anhydride (2035-75-8) + 6,6-dihydroxy-hexanal

Guidance literature:

With dihydrogen peroxide; TAPO-5; In water; at 80 ℃; for 24h; Further byproducts given;

DOI:10.1002/anie.200250351

upstream raw materials:

Adipic acid dichloride

cyclohexanone

cyclohexanone-2-ol

cyclohexene

Downstream raw materials:

1,5-pentanedioic acid

Adipic acid

succinic acid

methyl 6-oxohexanoate

Refernces

• 1、 -. "ALDEHYDE-SELECTIVE WACKER-TYPE OXIDATION OF UNBIASED ALKENES". Page/Page column 0140-0149; 0155-0164; 0166-0168; 0171. . Retrieved 2014/10/29.
• 2、 Wickens, Zachary K.,Morandi, Bill,Grubbs, Robert H.. "Aldehyde-selective wacker-type oxidation of unbiased alkenes enabled by a nitrite co-catalyst". supporting information. p. 11257 - 11260. Retrieved 2013/11/06.