Hexyl valerate

Base Information

• Chemical Name: Hexyl valerate
• CAS No.: 1117-59-5
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• Hs Code.: 2915600000
• European Community (EC) Number: 214-248-4
• NSC Number: 21861
• UNII: 4223QQU9RL
• DSSTox Substance ID: DTXSID3061502
• Nikkaji Number: J184.201C
• Wikidata: Q63396152
• Mol file: 1117-59-5.mol

Synonyms:Hexyl valerate;Hexyl pentanoate;1117-59-5;Hexyl n-valerate;Hexyl valerianate;Pentanoic acid, hexyl ester;1-Hexyl n-valerate;Valeric acid, hexyl ester;n-Hexyl valerate;Pentanoic acid, hexylester;4223QQU9RL;EINECS 214-248-4;NSC 21861;NSC-21861;AI3-30516;1-hexyl pentanoate;pentanoic acid hexyl ester;UNII-4223QQU9RL;SCHEMBL128125;DTXSID3061502;NSC21861;FT-0627067;Q63396152

Chemical Property of Hexyl valerate

Chemical Property:

• Vapor Pressure: 0.09mmHg at 25°C
• Melting Point: -63.1°C
• Refractive Index: n20/D 1.421
• Boiling Point: 224.7 °C at 760 mmHg
• Flash Point: 87.9 °C
• PSA: 26.30000
• Density: 0.863 g/mL at 20 °C(lit.)
• LogP: 3.30010
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 121

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCCCCOC(=O)CCCC

Technology Process of Hexyl valerate

There total 2 articles about Hexyl valerate 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: 96.4%

hexan-1-ol (111-27-3) + valeric acid (109-52-4) → 1-hexyl pentanoate (1117-59-5)

Guidance literature:

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

Reference yield:

levulinic acid (123-76-2) + hexan-1-ol (111-27-3) → 1-hexyl pentanoate (1117-59-5)

Guidance literature:

levulinic acid; With hafnium(IV) trifluoromethanesulfonate; hydrogen; In octane; at 150 ℃; for 6h; under 37503.8 Torr; Autoclave;

hexan-1-ol; In octane; at 120 ℃; for 2h; Autoclave;

DOI:10.1039/c8gc01606b

upstream raw materials:

hexan-1-ol

valeric acid

levulinic acid