2,3-Dihydroxypropyl hexanoate

Base Information

• Chemical Name: 2,3-Dihydroxypropyl hexanoate
• CAS No.: 502-53-4
• Molecular Formula: C9H18 O4
• Molecular Weight: 190.24
• Hs Code.: 2915900090
• European Community (EC) Number: 207-943-9
• DSSTox Substance ID: DTXSID00964532
• Nikkaji Number: J118.308G
• Mol file: 502-53-4.mol

Synonyms:1-hexanoin;1-hexylglycerol

Chemical Property of 2,3-Dihydroxypropyl hexanoate

Chemical Property:

• Vapor Pressure: 5.48E-05mmHg at 25°C
• Melting Point: 18.5-19.5 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4)(1:3))
• Boiling Point: 310.2°Cat760mmHg
• PKA: 13.16±0.20(Predicted)
• Flash Point: 117.2°C
• PSA: 66.76000
• Density: 1.081g/cm³
• LogP: 0.46310
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 190.12050905
• Heavy Atom Count: 13
• Complexity: 136

Purity/Quality:

98%min ^*data from raw suppliers

MONOCAPROIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCC(CO)O

Technology Process of 2,3-Dihydroxypropyl hexanoate

There total 11 articles about 2,3-Dihydroxypropyl 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: 99.0%

methyl hexanoate (106-70-7) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) → 2,3-dihydroxypropyl hexanoate (502-53-4)

Guidance literature:

at 120 ℃; for 16h; regioselective reaction; Inert atmosphere;

DOI:10.1039/c3gc36907b

Reference yield: 65.0%

oxiranyl-methanol (556-52-5) + hexanoic acid (142-62-1) → 2,3-dihydroxypropyl hexanoate (502-53-4)

Guidance literature:

With copper(II) acetate monohydrate; In toluene;

DOI:10.3844/ajbbsp.2017.123.131

Reference yield:

(2,2-dimethyl-1,3-dioxolane-4-yl)methyl caproate (20620-19-3) → 2,3-dihydroxypropyl hexanoate (502-53-4)

Guidance literature:

With 2-methoxy-ethanol; boric acid;

upstream raw materials:

Hexanoyl chloride

(R,S)-2,2-dimethyl-1,3-dioxolane-4-methanol

glycerol

hexanoic acid

Downstream raw materials:

hexyl glycerol

2-O-hexylglycerol

Refernces

• 1、 Sutter, Marc,Dayoub, Wissam,Metay, Estelle,Raoul, Yann,Lemaire, Marc. "1-O-Alkyl (di)glycerol ethers synthesis from methyl esters and triglycerides by two pathways: Catalytic reductive alkylation and transesterification/reduction". supporting information. p. 786 - 797. Retrieved 2013/04/24.
• 2、 Batovska, Daniela I.,Tsubota, Shuichirou,Kato, Yasuo,Asano, Yasuhisa,Ubukata, Makoto. "Lipase-mediated desymmetrization of glycerol with aromatic and aliphatic anhydrides". . p. 3551 - 3559. Retrieved 2007/10/03.