Einecs 250-552-3

Base Information

• Chemical Name: Einecs 250-552-3
• CAS No.: 31294-91-4
• Molecular Formula: C6H13I
• Molecular Weight: 212.074
• Hs Code.: 2903399090
• DSSTox Substance ID: DTXSID30953333
• Mol file: 31294-91-4.mol

Synonyms:EINECS 250-552-3;3-Iodohexanato(2-);SCHEMBL17089388;DTXSID30953333

Chemical Property of Einecs 250-552-3

Chemical Property:

• Vapor Pressure: 1.86mmHg at 25°C
• Melting Point: -68.15°C (estimate)
• Refractive Index: 1.494
• Boiling Point: 171.5 °C at 760 mmHg
• Flash Point: 55.1 °C
• PSA: 0.00000
• Density: 1.444 g/cm³
• LogP: 3.00010
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 212.00620
• Heavy Atom Count: 7
• Complexity: 35.2

Purity/Quality:

98%Min ^*data from raw suppliers

3-IODOHEXANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)I
• Isomeric SMILES: CCC[C@H](CC)I

Technology Process of Einecs 250-552-3

There total 5 articles about Einecs 250-552-3 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: 62.0%

n-hexan-3-ol (623-37-0) → 3-iodohexane (31294-91-4)

Guidance literature:

With 1H-imidazole; iodine; triphenylphosphine; In dichloromethane; at 20 ℃; Inert atmosphere; Cooling with ice;

DOI:10.1021/ja200270k

Reference yield:

hexane (110-54-3) → 2-iodohexane (18589-27-0) + 3-iodohexane (31294-91-4) + 1-Iodohexane (638-45-9)

Guidance literature:

With [bis(acetoxy)iodo]benzene; iodine; tert-butyl alcohol; at 20 ℃; for 4h; Title compound not separated from byproducts; Irradiation;

DOI:10.1002/1521-3773(20020715)41:14<2556::AID-ANIE2556>3.0.CO;2-C

Reference yield:

hexane (110-54-3) → 2-iodohexane (18589-27-0) + 3-iodohexane (31294-91-4)

Guidance literature:

With sodium hydroxide; iodoform; at 25 ℃; for 24h; Title compound not separated from byproducts;

DOI:10.1002/(SICI)1521-3773(19990917)38:18<2786::AID-ANIE2786>3.0.CO;2-0

upstream raw materials:

hexane

3-(toluene-4-sulfonyloxy)-hexane

n-hexan-3-ol

Downstream raw materials:

2-(2-ethyl-pentyl)-4-methoxymethyl-5-phenyl-4,5-dihydro-oxazole

ethyl ester of 2-ethylpentanoic acid

2-hexene

2-ethylvaleric acid

Refernces

• 1、 Yue, Fuyang,Dong, Jianyang,Liu, Yuxiu,Wang, Qingmin. "Visible-Light-Mediated C-I Difluoroallylation with an α-Aminoalkyl Radical as a Mediator". supporting information. p. 7306 - 7310. Retrieved 2021/10/01.
• 2、 -. "PROCESS FOR THE PREPARATION OF N-IODOAMIDES". Paragraph 00291-00292. . Retrieved 2015/05/26.