Octyl 2-furoate

Base Information

• Chemical Name: Octyl 2-furoate
• CAS No.: 39251-88-2
• Molecular Formula: C13H20 O3
• Molecular Weight: 224.3
• Hs Code.: 2932190090
• European Community (EC) Number: 254-378-9
• UNII: FO88UQ934J
• DSSTox Substance ID: DTXSID30192503
• Nikkaji Number: J261.351D
• Wikidata: Q27278101
• Metabolomics Workbench ID: 47909
• Mol file: 39251-88-2.mol

Synonyms:Octyl 2-furoate;octyl furan-2-carboxylate;39251-88-2;n-Octyl 2-Furancarboxylate;2-Furancarboxylic acid, octyl ester;Octyl 2-furancarboxylate;FEMA 3518;UNII-FO88UQ934J;FEMA No. 3518;FO88UQ934J;EINECS 254-378-9;n-Octyl 2-Furoate;octyl uran-2-carboxylate;1-octyl furan-2-carboxylate;Octyl 2-furoate, AldrichCPR;2-Furoic Acid n-Octyl Ester;SCHEMBL3506021;OCTYL 2-FUROATE [FHFI];DTXSID30192503;CHEBI:174156;2-Furancarboxylic acid octyl ester;furan-2-carboxylic acid octyl ester;MFCD00209524;2-Furancarboxylic Acid n-Octyl Ester;SB60982;2-Furancarboxylic acid, n.-octyl ester;CS-0152154;F0458;D81913;Q27278101

Chemical Property of Octyl 2-furoate

Chemical Property:

• Vapor Pressure: 0.000968mmHg at 25°C
• Refractive Index: n20/D 1.472(lit.)
• Boiling Point: 302.8°Cat760mmHg
• Flash Point: 136.9°C
• PSA: 39.44000
• Density: 0.993g/cm³
• LogP: 3.79690
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 224.14124450
• Heavy Atom Count: 16
• Complexity: 192

Purity/Quality:

98% ^*data from raw suppliers

n-Octyl 2-Furancarboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C1=CC=CO1
• Description: Octyl 2-furoate has a waxy, caramel odor.

Technology Process of Octyl 2-furoate

There total 7 articles about Octyl 2-furoate 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: 96.0%

furfural (98-01-1) + octanol (111-87-5) → 2-furoic acid octyl ester (39251-88-2)

Guidance literature:

With Phenazin; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dimethyl sulfoxide; at 40 ℃; for 18h; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.7b01617

Reference yield: 92.0%

2-furancarbonyl chloride (527-69-5) + octanol (111-87-5) → 2-furoic acid octyl ester (39251-88-2)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1002/cjoc.202000303

Reference yield:

octanol (111-87-5) + Ethyl 2-furoate (614-99-3) → 2-furoic acid octyl ester (39251-88-2)

Guidance literature:

With 4 A molecular sieve; Mucor miehei lipase; In di-isopropyl ether; at 60 ℃; for 240h;

DOI:10.1016/S0040-4020(01)81352-1

upstream raw materials:

2-furanoic acid

1-bromo-octane

octanol

Ethyl 2-furoate

Downstream raw materials:

furan-2,5-dicarboxylic acid dimethyl ester