2-Hydroxyheptyl acetate

Base Information

• Chemical Name: 2-Hydroxyheptyl acetate
• CAS No.: 39846-66-7
• Molecular Formula: C9H18 O3
• Molecular Weight: 174.24
• European Community (EC) Number: 254-652-8
• DSSTox Substance ID: DTXSID10885784
• Nikkaji Number: J261.458H
• Mol file: 39846-66-7.mol

Synonyms:2-Hydroxyheptyl acetate;1,2-Heptanediol, 1-acetate;39846-66-7;EINECS 254-652-8;1,2-Heptanediol 1-acetate;DTXSID10885784

Chemical Property of 2-Hydroxyheptyl acetate

Chemical Property:

• Vapor Pressure: 0.00135mmHg at 25°C
• Boiling Point: 264.5°C at 760 mmHg
• Flash Point: 104.9°C
• PSA: 46.53000
• Density: 0.976g/cm³
• LogP: 1.49070
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 123

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(COC(=O)C)O

Technology Process of 2-Hydroxyheptyl acetate

There total 6 articles about 2-Hydroxyheptyl acetate 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: 97.0%

C18H27NO5 → 1-acetoxy-2-hydroxyheptane (39846-66-7)

Guidance literature:

With zinc; In tetrahydrofuran; water; acetic acid; at 60 ℃; for 2h;

DOI:10.1021/ja3082186

Reference yield: 69.0%

1,2-heptanediol (3710-31-4) + acetic anhydride (108-24-7) → 1-acetoxy-2-hydroxyheptane (39846-66-7)

Guidance literature:

With pyridine; dmap; In hexane; Ambient temperature;

DOI:10.1016/0957-4166(96)00161-9

Reference yield: 64.0%

1-Heptene (592-76-7) + acetic acid (64-19-7,77671-22-8) → acetic acid 2-iodo-heptyl ester + 1-acetoxy-2-hydroxyheptane (39846-66-7) + 1,2-diacetoxyheptane (39846-56-5)

Guidance literature:

With iodine; oxygen; H₅PV₂Mo₁₀O₄₀; at 80 ℃; for 5h; under 1520 Torr;

DOI:10.1055/s-2005-917069

upstream raw materials:

1-Heptene

1,2-heptanediol

acetic anhydride

acetic acid

Refernces

• 1、 Branytska, Olena,Neumann, Ronny. "Aerobic oxidation of alkenes to esters of vicinal diols with a syn-configuration catalyzed by I2 and the H5PV 2Mo10O40 polyoxometalate". . p. 2525 - 2527. Retrieved 2007/10/03.
• 2、 Vinogradov, M. G.,Kovalev, I. P.,Nikishin, G. I.. "SYNTHESIS OF HIGHER EPOXIDES BY THE JOINT CATALYTIC OXIDATION OF ALDEHYDES AND OLEFINS". . p. 2098 - 2102. Retrieved 2007/10/02.