3-Methylbutyl hexanoate

Base Information

Chemical Name:3-Methylbutyl hexanoate
CAS No.:2198-61-0
Molecular Formula:C11H22O2
Molecular Weight:186.294
Hs Code.:29349990
European Community (EC) Number:218-600-8
UNII:694171CHWH
DSSTox Substance ID:DTXSID7062245
Nikkaji Number:J59.812G
Wikidata:Q27159714
Metabolomics Workbench ID:46135
ChEMBL ID:CHEMBL4647691
Mol file:2198-61-0.mol

Synonyms:Isopentyl hexanoate;ISOAMYL HEXANOATE;2198-61-0;3-Methylbutyl hexanoate;Isoamyl caproate;Hexanoic acid, 3-methylbutyl ester;Isopentyl caproate;Isopentyl-n-hexanoate;Hexanoic acid, isopentyl ester;Isopentyl alcohol, hexanoate;FEMA No. 2075;iso-Amyl n-hexanoate;Fema2075;Caproic acid isopentyl ester;Isoamyl hexanoate (natural);n-Caproic acid isoamyl ester;694171CHWH;EINECS 218-600-8;BRN 1760611;AI3-00573;Hexanoic Acid Isoamyl Ester;Hexanoic Acid Isopentyl Ester;3-methylbutyl caproate;starbld0009576;Caproic acid isoamyl ester;SCHEMBL873505;UNII-694171CHWH;ISOAMYL HEXANOATE [FCC];CHEMBL4647691;DTXSID7062245;ISOAMYL HEXANOATE [FHFI];CHEBI:87542;FEMA 2075;hexanoic acid 3-methyl butyl ester;CAA19861;LMFA07010760;MFCD00027280;AKOS015903311;LS-2840;CS-0328309;FT-0686712;H0109;I0899;D90799;3-02-00-00727 (Beilstein Handbook Reference);Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate);Q27159714;Hexanoic Acid Isopentyl Ester (contains 2-Methylbutyl Hexanoate)

Suppliers and Price of 3-Methylbutyl hexanoate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TCI Chemical
Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate) >97.0%(GC)
25mL
$ 24.00

TCI Chemical
Isoamyl Hexanoate >98.0%(GC)
25mL
$ 22.00

TCI Chemical
Isoamyl Hexanoate >98.0%(GC)
100mL
$ 67.00

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers FCC
9 kg
$ 588.00

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers
9kg-k
$ 570.00

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers FCC
1 SAMPLE-K
$ 50.00

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers
sample-k
$ 50.00

Sigma-Aldrich
3-Methylbutyl hexanoate for synthesis. CAS 2198-61-0, molar mass 186.3 g/mol., for synthesis
8149940250
$ 103.00

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers FCC
1 kg
$ 83.60

Sigma-Aldrich
Isoamyl hexanoate, mixture of isomers
1kg-k
$ 81.00

Total 78 raw suppliers

Chemical Property of 3-Methylbutyl hexanoate

Chemical Property:

Appearance/Colour:COA
Vapor Pressure:0.0861mmHg at 25°C
Melting Point:250 - 251oC
Refractive Index:n20/D 1.42(lit.)
Boiling Point:225.5 °C at 760 mmHg
Flash Point:82.9 °C
PSA：26.30000
Density:0.87 g/cm³
LogP:3.15600
Storage Temp.:Store below +30°C.
Water Solubility.:Insoluble in water
XLogP3:3.7
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:8
Exact Mass:186.161979940
Heavy Atom Count:13
Complexity:130

Purity/Quality:

99% ^*data from raw suppliers

Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate) >97.0%(GC) ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:
Safety Statements: 24/25

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCCCC(=O)OCCC(C)C
Description Isoamyl hexanoate has a fruity odor. May be prepared by esterification of caproic acid with the isomeric amyl alcohols obtained from fusel oil and other sources.
Uses Isoamyl Hexanoate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. It is soluble in alcohol, fixed oils, and mineral oil. Storage should be in glass, tin, or resin-lined containers. It is used in fruit flavors such as banana and pineapple for applications in desserts, candy, and ice cream at 4–22 ppm.

Technology Process of 3-Methylbutyl hexanoate

There total 2 articles about 3-Methylbutyl hexanoate 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: