2-Pentyl hexanoate

Base Information

• Chemical Name: 2-Pentyl hexanoate
• CAS No.: 88164-61-8
• Molecular Formula: C11H22O2
• Molecular Weight: 186.294
• DSSTox Substance ID: DTXSID70868997
• Nikkaji Number: J348.529C
• Mol file: 88164-61-8.mol

Synonyms:2-Pentyl hexanoate;1-Methylbutyl hexanoate;88164-61-8;Hexanoic acid, 1-methylbutyl ester;EINECS 289-392-4;2-Pentanyl hexanoate;SCHEMBL7178425;DTXSID70868997;HEXANOIC ACID 1-METHYLBUTYL ESTER

Chemical Property of 2-Pentyl hexanoate

Chemical Property:

• Vapor Pressure: 0.158mmHg at 25°C
• Boiling Point: 225.5°Cat760mmHg
• Flash Point: 82.9°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.29850
• 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: 132

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OC(C)CCC

Technology Process of 2-Pentyl hexanoate

There total 1 articles about 2-Pentyl 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:

(+/-)-2-pentanol (6032-29-7,13403-73-1) + Hexanoyl chloride (142-61-0) → 2-pentyl hexanoate (88164-61-8)

Guidance literature:

With pyridine; dmap; at 20 ℃; Cooling with ice;

DOI:10.1021/jf072464n

Reference yield:

2-pentyl hexanoate (88164-61-8) → (R)-2-pentanol (31087-44-2,13403-73-1) + (R)-2-pentyl hexanoate (117636-54-1) + (S)-2-pentyl hexanoate (117636-48-3)

Guidance literature:

With Candida antarctica lipase B immobilized on acrylic resin catalyst; at 20 - 25 ℃; for 8h; pH=7.4; optical yield given as %ee; enantioselective reaction; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1021/jf100432s

upstream raw materials:

(+/-)-2-pentanol

Hexanoyl chloride

Downstream raw materials:

(R)-2-pentanol

(R)-2-pentyl hexanoate

(S)-2-pentyl hexanoate