7-Oxoheptanoic acid

Base Information

• Chemical Name: 7-Oxoheptanoic acid
• CAS No.: 35923-65-0
• Molecular Formula: C7H12 O3
• Molecular Weight: 144.17
• Hs Code.: 2918300090
• European Community (EC) Number: 252-790-3
• DSSTox Substance ID: DTXSID80189488
• Nikkaji Number: J319.562G
• Wikidata: Q27149630
• Mol file: 35923-65-0.mol

Synonyms:7-Oxoheptanoic acid;35923-65-0;Heptanoic acid, 7-oxo-;7-Ketoheptanoic acid;EINECS 252-790-3;6-formyl hexanoic acid;7-Oxoheptanoicacid;SCHEMBL258956;CHEBI:80588;DTXSID80189488;AKOS006272628;EN300-151933;A902033;Q27149630

Chemical Property of 7-Oxoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.0013mmHg at 25°C
• Boiling Point: 276.5°Cat760mmHg
• PKA: 4.75±0.10(Predicted)
• Flash Point: 135.3°C
• PSA: 54.37000
• Density: 1.059g/cm³
• LogP: 1.22040
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 109

Purity/Quality:

99% ^*data from raw suppliers

7-OXOHEPTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCC=O)CCC(=O)O

Technology Process of 7-Oxoheptanoic acid

There total 17 articles about 7-Oxoheptanoic 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: 78.0%

6-Hydroxyhexanoic acid (1191-25-9) → 6-formyl hexanoic acid (35923-65-0)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In dimethyl sulfoxide; for 6h;

Reference yield: 76.0%

7-hydroxyheptanoic acid (3710-42-7) → 6-formyl hexanoic acid (35923-65-0)

Guidance literature:

With 2-iodoxybenzoic acid; In dimethyl sulfoxide; for 4h; Inert atmosphere;

DOI:10.1080/00397911.2013.853800

Reference yield: 75.0%

2-acetylcyclopentanaone (1670-46-8) → 6-formyl hexanoic acid (35923-65-0)

Guidance literature:

With iron(III) chloride; In water; at 80 ℃; for 18h;

DOI:10.1007/s11696-021-01603-0

upstream raw materials:

16-hydroxy-hexadec-7-enoic acid

methyl 7-oxoheptanoate

cycloheptanone

1,4-dioxane

Downstream raw materials:

7-aminoheptanoic acid

pimelaldehyde

Oct-7-enoic acid [3-(7,7-dimethoxy-heptyl)-phenyl]-methyl-amide

Oct-7-enoic acid [3-(7-hydroxyimino-heptyl)-phenyl]-methyl-amide

Refernces

• 1、 Jassem, Ahmed Majeed,Chen, Beining. "Ultrasound-assisted synthesis and in vitro antimicrobial activity of novel 5-oxo-2-pyrrolidinecarboxamides and 7-oxo-2-azepanecarboxamides". . p. 3575 - 3586. Retrieved 2021/03/26.
• 2、 Bai, Shao-Tao,Sinha, Vivek,Kluwer, Alexander M.,Linnebank, Pim R.,Abiri, Zohar,de Bruin, Bas,Reek, Joost N. H.. "Rational Redesign of a Regioselective Hydroformylation Catalyst for 3-Butenoic Acid by Supramolecular Substrate Orientation". . p. 5322 - 5329. Retrieved 2019/05/10.