6-Oxoheptanoic acid

Base Information

• Chemical Name: 6-Oxoheptanoic acid
• CAS No.: 3128-07-2
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• Hs Code.: 29181990
• European Community (EC) Number: 221-512-2
• NSC Number: 167591
• UNII: 4U902I8QZO
• DSSTox Substance ID: DTXSID20953322
• Nikkaji Number: J206.099J
• Wikidata: Q27260517
• Metabolomics Workbench ID: 1539
• Mol file: 3128-07-2.mol

Synonyms:5-Acetylvaleric Acid;6-Oxoheptanoic acid;3128-07-2;Heptanoic acid, 6-oxo-;5-aceto valeric acid;6-oxo-heptanoic acid;4U902I8QZO;NSC-167591;5-Acetylvalericacid;6-ketoheptanoic acid;6-Oxoheptanoic acid #;6-oxo-n-heptanoic acid;UNII-4U902I8QZO;SCHEMBL371528;DTXSID20953322;CHEBI:179403;EINECS 221-512-2;LMFA01060015;MFCD00051479;NSC167591;AKOS006223971;AT14509;CS-W008210;NSC 167591;DS-14640;6-Ketoheptanoic acid, 5-Acetylvaleric acid;6-Oxoheptanoic acid, technical grade, 90%;FT-0634685;EN300-103877;A820787;J-018358;Q27260517;1-[(2-Methoxyethyl)amino]-2-nitro-4-[di-(2-hydroxyethyl)amino]benzene

Chemical Property of 6-Oxoheptanoic acid

Chemical Property:

• Vapor Pressure: 0.000284mmHg at 25°C
• Melting Point: 35-37 °C(lit.)
• Refractive Index: 1.449
• Boiling Point: 299.3 °C at 760 mmHg
• PKA: 4.69±0.10(Predicted)
• Flash Point: 149.1 °C
• PSA: 54.37000
• Density: 1.059 g/mL at 25 °C(lit.)
• LogP: 1.22040
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Hygroscopic
• Water Solubility.: Soluble in water
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

5-AcetylvalericAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)CCCCC(=O)O
• Uses: 5-Acetylvaleric acid, is used as a reagent to synthesize new penicillins containing keto acids as side chains. It is also used to study the various metabolic pathways of 4-hydroxypentanoate and Levulinate. It is also used as an Pharmaceutical intermediate.

Technology Process of 6-Oxoheptanoic acid

There total 58 articles about 6-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: 99.0%

2-acetylcyclopentanaone (1670-46-8) → 6-oxoheptanoic acid (3128-07-2)

Guidance literature:

With tropylium tetrafluoroborate; water; In neat (no solvent); at 100 ℃; for 16h; Solvent; Temperature; Reagent/catalyst; Inert atmosphere;

DOI:10.1039/C8CC07329E

Reference yield: 98.0%

2-Methylcyclohexanone (583-60-8) → 6-oxoheptanoic acid (3128-07-2)

Guidance literature:

With oxygen; acetic acid; In water; at 60 ℃; for 8h; under 750.075 Torr;

DOI:10.1016/j.crci.2012.03.003

Reference yield: 96.0%

1-methylcyclohex-1-ene (591-49-1) → 6-oxoheptanoic acid (3128-07-2)

Guidance literature:

With dihydrogen peroxide; 12-tungstophosphoric acid/Al/C; In tert-butyl alcohol; at 60 ℃; for 24h;

DOI:10.1039/a805831h

upstream raw materials:

ethyl 6-chloro-6-oxohexanoate

sodium diethylmalonate

1-methylcyclohex-1-ene

diethyl adipate

Downstream raw materials:

6-oxo-N-<4-(trifluoromethyl)phenyl>heptanamide

1,5-pentanedioic acid

Adipic acid

succinic acid

Refernces

• 1、 Xin, Hong,Duan, Xin-Hua,Yang, Mingyu,Zhang, Yiwen,Guo, Li-Na. "Visible Light-Driven, Copper-Catalyzed Aerobic Oxidative Cleavage of Cycloalkanones". . p. 8263 - 8273. Retrieved 2021/06/30.
• 2、 He, Tianyu,Chen, Dengfeng,Qian, Shencheng,Zheng, Yu,Huang, Shenlin. "Selective C-C Bond Cleavage of Cycloalkanones by NaNO2/HCl". supporting information. p. 6525 - 6529. Retrieved 2021/09/02.