3-Methylbutyl octanoate

Base Information

• Chemical Name: 3-Methylbutyl octanoate
• CAS No.: 2035-99-6
• Molecular Formula: C13H26O2
• Molecular Weight: 214.348
• Hs Code.: 29156000
• European Community (EC) Number: 218-004-8
• UNII: 2EX40079OL
• DSSTox Substance ID: DTXSID7062114
• Nikkaji Number: J581I
• Wikidata: Q11735352
• Metabolomics Workbench ID: 4327
• ChEMBL ID: CHEMBL4642968
• Mol file: 2035-99-6.mol

Synonyms:Isopentyl octanoate;2035-99-6;Isoamyl octanoate;3-METHYLBUTYL OCTANOATE;Octanoic acid, 3-methylbutyl ester;Isoamyl caprylate;Octanoic acid, isopentyl ester;Isoamyl octylate;Isopentyl octylate;Isopentyl alcohol, octanoate;FEMA No. 2080;Isoamyl octanoate (natural);n-Caprylic acid isoamyl ester;iso-Amyl n-octanoate;EINECS 218-004-8;BRN 1767760;Octanoic acid, isoamyl ester;UNII-2EX40079OL;AI3-01827;2EX40079OL;WE(4:0(3Me)/8:0);Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate);Isoamyl n-Octanoate;octanoic acid isopentyl ester;Octanoic acid isoamyl;Isopentyl n-Octanoate;iso pentyl alcohol octanoate;SCHEMBL856632;n-Octanoic Acid Isoamyl Ester;CHEMBL4642968;DTXSID7062114;ISOAMYL OCTANOATE [FHFI];CHEBI:87536;FEMA 2080;Isoamyl octanoate, >=98%, FG;Octanoic acid,3-methylbutyl ester;CAA03599;LMFA07010682;MFCD00048917;Isoamyl octanoate, analytical standard;OCTANOIC ACID, ISOPENTYL-ESTER;AKOS015899575;CS-W014922;HY-W014206;LS-2841;AS-61682;Isoamyl octanoate, natural, >=98%, FG;O0031;D91789;Q11735352

Chemical Property of 3-Methylbutyl octanoate

Chemical Property:

• Vapor Pressure: 0.0236mmHg at 25°C
• Melting Point: -34.8°C (estimate)
• Refractive Index: 1.431
• Boiling Point: 248.9 ºC at 760 mmHg
• Flash Point: 104.7 ºC
• PSA: 26.30000
• Density: 0.867 g/cm³
• LogP: 3.93620
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

Isoamyl n-Octanoate (contains 2-Methylbutyl n-Octanoate) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCCC(C)C
• Description: Isoamyl octanoate has a fruity odor. May be prepared by esterification of octanoic acid with commercial isoamyl alcohols, which vary in isomer distribution according to source.

Technology Process of 3-Methylbutyl octanoate

There total 3 articles about 3-Methylbutyl octanoate 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:

i-Amyl alcohol (123-51-3) + Octanoic acid (124-07-2) → octanoic acid, 3-methylbutyl ester (2035-99-6)

Guidance literature:

With sulfuric acid; at 100 ℃; for 1h;

DOI:10.1021/jf052635t

Reference yield:

i-Amyl alcohol (123-51-3) + n-octanoic acid chloride (111-64-8) → octanoic acid, 3-methylbutyl ester (2035-99-6)

Guidance literature:

DOI:10.1039/jr9510002416

Reference yield:

→ octanoic acid, 3-methylbutyl ester (2035-99-6)

Guidance literature:

Caprylsaeure, Isoamylalkohol; Geschw.;

upstream raw materials:

i-Amyl alcohol

n-octanoic acid chloride

Octanoic acid

Refernces

• 1、 Fan, Wenlai,Qian, Michael C.. "Characterization of aroma compounds of Chinese "Wuliangye" and "Jiannanchun" liquors by aroma extract dilution analysis". . p. 2695 - 2704. Retrieved 2007/10/03.