1-Octanol, trifluoroacetate

Base Information

• Chemical Name: 1-Octanol, trifluoroacetate
• CAS No.: 2561-21-9
• Molecular Formula: C10H17F3O2
• Molecular Weight: 226.239
• DSSTox Substance ID: DTXSID90334285
• Nikkaji Number: J104.668C
• Wikidata: Q82100023
• Mol file: 2561-21-9.mol

Synonyms:1-Octanol, trifluoroacetate;2561-21-9;Acetic acid, trifluoro-, octyl ester;trifluoroacetoxyoctane;octyl 2,2,2-trifluoroacetate;Octyl trifluoroacetate;1-Octyl trifluoroacetate;Octyl trifluoroacetate #;SCHEMBL1123659;Trifluoroacetic acid octyl ester;DTXSID90334285

Chemical Property of 1-Octanol, trifluoroacetate

Chemical Property:

• Vapor Pressure: 1.64mmHg at 25°C
• Boiling Point: 168.2oC at 760 mmHg
• Flash Point: 7.8oC
• PSA: 26.30000
• Density: 1.059g/cm3
• LogP: 3.45240
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 226.11806427
• Heavy Atom Count: 15
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C(F)(F)F

Technology Process of 1-Octanol, trifluoroacetate

There total 2 articles about 1-Octanol, trifluoroacetate 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:

octanol (111-87-5) + bistrifluoroacetamide (407-24-9) → 2,2,2-trifluoroacetamide (354-38-1) + n-octyl trifluoroacetate (2561-21-9)

Guidance literature:

gas-chromy.;

DOI:10.1016/S0021-9673(73)30078-4

Reference yield:

octanol (111-87-5) + dimethyl sulfoxide (67-68-5,8070-53-9) + trifluoroacetic anhydride (407-25-0) → Octanal (124-13-0) + n-octyl trifluoroacetate (2561-21-9) + 1-methylsulfanylmethoxy-octane (72323-35-4)

Guidance literature:

With triethylamine; In dichloromethane; at -20 ℃; Further Variations:; Temperatures; Product distribution;

DOI:10.1002/anie.200462466

Reference yield: 81.0%

n-octyl trifluoroacetate (2561-21-9) → octane (111-65-9)

Guidance literature:

With di-tert-butyl peroxide; diphenylsilane; at 140 ℃; for 15h;

DOI:10.1016/S0040-4039(00)02184-5

upstream raw materials:

octanol

dimethyl sulfoxide

trifluoroacetic anhydride

bistrifluoroacetamide

Downstream raw materials:

octanol

ethyl pelargonate

octane

Hexadecane