1-Iodoheptan-2-one

Base Information

• Chemical Name: 1-Iodoheptan-2-one
• CAS No.: 66446-96-6
• Molecular Formula: C7H13IO
• Molecular Weight: 240.084
• DSSTox Substance ID: DTXSID50550404
• Nikkaji Number: J980.634B
• Wikidata: Q82429757
• Mol file: 66446-96-6.mol

Synonyms:1-iodoheptan-2-one;66446-96-6;1-iodo-2-heptanone;1-iodo-heptan-2-one;SCHEMBL11077736;DTXSID50550404

Chemical Property of 1-Iodoheptan-2-one

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 240.00111
• Heavy Atom Count: 9
• Complexity: 81

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)CI

Technology Process of 1-Iodoheptan-2-one

There total 4 articles about 1-Iodoheptan-2-one 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: 92.0%

1-(hept-1-en-2-yloxy)-2,6-dimethylpyridin-1-ium bis((trifluoromethyl)sulfonyl)amide → 1-iodo-2-heptanone (66446-96-6)

Guidance literature:

With bis(trifluoromethane)sulfonimide lithium; sodium iodide; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In acetonitrile; at 20 ℃; Reagent/catalyst; Schlenk technique; Inert atmosphere; Irradiation; Sealed tube;

DOI:10.1021/acs.orglett.0c02523

Reference yield:

n-pentyl methyl ketone (110-43-0) → 3-iodo-2-heptanone (2033-49-0) + 1-iodo-2-heptanone (66446-96-6)

Guidance literature:

With copper diacetate; iodine; In acetic acid; at 60 ℃; for 3h;

DOI:10.1055/s-1981-29432

Reference yield:

(Z)-<(trimethylsilyl)oxy>-2-heptene (19980-27-9) → 3-iodo-2-heptanone (2033-49-0) + 1-iodo-2-heptanone (66446-96-6)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; sodium iodide; In tetrahydrofuran; dichloromethane; at 0 ℃; for 0.166667h; Yield given. Yields of byproduct given;

DOI:10.1021/jo00226a037

upstream raw materials:

n-pentyl methyl ketone

(Z)-<(trimethylsilyl)oxy>-2-heptene

Downstream raw materials:

2-oxoheptyl-p-ethoxybenzenesulfonate

n-pentyl methyl ketone

1-hydroxypentan-2-one

2-hydroxy-nonan-4-one

Refernces

• 1、 Nobuta, Tomoya,Hirashima, Shin-Ichi,Tada, Norihiro,Miura, Tsuyoshi,Itoh, Akichika. "One-pot metal-free syntheses of acetophenones from styrenes through aerobic photo-oxidation and deiodination with iodine". scheme or table. p. 2576 - 2579. Retrieved 2011/06/25.
• 2、 Horiuchi, C. Akira,Kiji, Shinji. "A New α-Iodination of Ketones Using Iodine-Cerium(IV) Ammonium Nitrate". . p. 31 - 34. Retrieved 2007/10/02.