Methyl 6-fluorohexanoate

Base Information

• Chemical Name: Methyl 6-fluorohexanoate
• CAS No.: 333-07-3
• Molecular Formula: C7H13FO2
• Molecular Weight: 148.1753
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID10186920
• Nikkaji Number: J49.418F
• Wikidata: Q83058358
• Mol file: 333-07-3.mol

Synonyms:Methyl 6-fluorohexanoate;6-Fluorohexanoic acid methyl ester;333-07-3;Methyl omega-fluorohexanoate;HEXANOIC ACID, 6-FLUORO-, METHYL ESTER;BRN 1752061;starbld0045450;C7H13FO2;SCHEMBL11446391;DTXSID10186920;LS-75312

Chemical Property of Methyl 6-fluorohexanoate

Chemical Property:

• Vapor Pressure: 2.67mmHg at 25°C
• Boiling Point: 158.1°Cat760mmHg
• Flash Point: 48.7°C
• PSA: 26.30000
• Density: 0.968g/cm³
• LogP: 1.68930
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 148.08995782
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCCF

Technology Process of Methyl 6-fluorohexanoate

There total 3 articles about Methyl 6-fluorohexanoate 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: 75.0%

methyl 6-iodohexanoate (14273-91-7) → methyl 6-fluorohexanoate (333-07-3)

Guidance literature:

With potassium fluoride; tetrabutyl ammonium fluoride; In tetrahydrofuran; acetonitrile; for 0.333333h; Inert atmosphere; Reflux;

DOI:10.1002/ejoc.202000934

Reference yield:

6-Fluorohexanenitrile (373-31-9) → methyl 6-fluorohexanoate (333-07-3)

Guidance literature:

With hydrogenchloride; methanol; anschliessend Behandeln mit Wasser;

DOI:10.1021/ja01591a062

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → methyl 6-fluorohexanoate (333-07-3)

Guidance literature:

Multi-step reaction with 2 steps

1: dihydrogen peroxide; iodine; copper(l) chloride

2: potassium fluoride; tetrabutyl ammonium fluoride / acetonitrile; tetrahydrofuran / 0.33 h / Inert atmosphere; Reflux

With potassium fluoride; tetrabutyl ammonium fluoride; dihydrogen peroxide; iodine; copper(l) chloride; In tetrahydrofuran; acetonitrile;

DOI:10.1002/ejoc.202000934

upstream raw materials:

6-Fluorohexanenitrile

methyl 6-iodohexanoate

cyclohexanone

Downstream raw materials:

6-fluoro hexanoic acid

Refernces