Pentyl 3-methylbutanoate

Base Information

• Chemical Name: Pentyl 3-methylbutanoate
• CAS No.: 25415-62-7
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915900090
• European Community (EC) Number: 246-954-3
• NSC Number: 46107
• UNII: E28KFH7P99
• DSSTox Substance ID: DTXSID1067093
• Nikkaji Number: J183.048A
• Wikidata: Q27161914
• Metabolomics Workbench ID: 45228
• Mol file: 25415-62-7.mol

Synonyms:Pentyl 3-methylbutanoate;Pentyl isovalerate;25415-62-7;Amyl isovalerate;Butanoic acid, 3-methyl-, pentyl ester;1-Pentyl isovalerate;n-Amyl isovalerate;Pentyl 3-methylbutyrate;Isovaleric acid, pentyl ester;pentyl isopentanoate;AI3-33587;E28KFH7P99;EINECS 246-954-3;NSC 46107;NSC-46107;N-Amyl iso-valerate;Butanoic acid,3-methyl-, pentyl ester;Amyl 3-methylbutanoate;N-AMYLISOVALERATE;Isovaleric acid pentyl ester;UNII-E28KFH7P99;SCHEMBL1774027;DTXSID1067093;CHEBI:89724;NSC46107;LMFA07010988;Butanoic acid,3-methyl-,pentyl ester;Isovaleric acid, pentyl ester (8CI);AKOS037645789;HY-W127428;AS-63519;CS-0185662;FT-0622375;J-015987;Q27161914

Chemical Property of Pentyl 3-methylbutanoate

Chemical Property:

• Appearance/Colour: COLORLESS SWEET, FRUITY LIQUID
• Vapor Pressure: 0.413mmHg at 25°C
• Melting Point: 190-195 °C
• Refractive Index: n20/D 1.414
• Boiling Point: 195.7 °C at 760 mmHg
• Flash Point: 71.4 °C
• PSA: 26.30000
• Density: 0.872 g/cm³
• LogP: 2.76590
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCOC(=O)CC(C)C

Technology Process of Pentyl 3-methylbutanoate

There total 3 articles about Pentyl 3-methylbutanoate 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: 95.6%

pentan-1-ol (71-41-0) + isopentanoyl chloride (108-12-3) → butanoic acid 3-methyl pentyl ester (25415-62-7)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃; for 2.5h;

DOI:10.1021/jf503631e

Reference yield: 73.3%

3-methylbutyric acid (503-74-2) + pentan-1-ol (71-41-0) → butanoic acid 3-methyl pentyl ester (25415-62-7)

Guidance literature:

With Rhizomucor miehei lipase; In n-heptane; at 40 ℃; for 24h; Enzymatic reaction;

Reference yield:

→ butanoic acid 3-methyl pentyl ester (25415-62-7)

Guidance literature:

Bldg. an Pr6O11 bei 175 bis 325grad;

upstream raw materials:

3-methylbutyric acid

pentan-1-ol

isopentanoyl chloride

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.