2,5-Hexanediol

Base Information

• Chemical Name: 2,5-Hexanediol
• CAS No.: 2935-44-6
• Molecular Formula: C6H14O2
• Molecular Weight: 118.176
• Hs Code.: 29053990
• European Community (EC) Number: 220-910-3
• ICSC Number: 0280
• NSC Number: 3699
• DSSTox Substance ID: DTXSID50871000
• Nikkaji Number: J7.944H
• Wikidata: Q27158159,Q2619856
• Mol file: 2935-44-6.mol

Synonyms:2,5-hexanediol

Chemical Property of 2,5-Hexanediol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow viscous liquid
• Vapor Pressure: 0.00693mmHg at 25°C
• Melting Point: 43°C
• Refractive Index: n20/D 1.447(lit.)
• Boiling Point: 213.424 °C at 760 mmHg
• PKA: 14.87±0.20(Predicted)
• Flash Point: 101.667 °C
• PSA: 40.46000
• Density: 0.958 g/cm³
• LogP: 0.52820
• Storage Temp.: 2-8°C
• Water Solubility.: Soluble
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 46.5

Purity/Quality:

97% ^*data from raw suppliers

Hexane-2,5-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(CCC(C)O)O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached.
• Effects of Short Term Exposure: The substance is severely irritating to the eyes. The vapour is irritating to the upper respiratory tract and eyes. The substance may cause effects on the nervous system. This may result in neuropathy. The effects may be delayed.
• Effects of Long Term Exposure: The substance may have effects on the central nervous system and peripheral nervous system. This may result in degeneration of the nerves.
• Uses: 2,5-Hexanediol is used as an organic chemical synthesis intermediate.

Technology Process of 2,5-Hexanediol

There total 61 articles about 2,5-Hexanediol 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: 92.0%

2,5-hexanedione (110-13-4) → hexane-2,5-diol (2935-44-6)

Guidance literature:

2,5-hexanedione; With phenylsilane; caesium carbonate; In 2-methyltetrahydrofuran; at 25 ℃; for 1h; Green chemistry;

With ethanol; In 2-methyltetrahydrofuran; at 80 ℃; for 2h; chemoselective reaction; Green chemistry;

DOI:10.1039/c8gc02934b

Reference yield: 79.0%

2,5-hexanedione (110-13-4) → 2,5-dimethyltetrahydrofuran (1003-38-9) + hexane-2,5-diol (2935-44-6)

Guidance literature:

With 5 wt% ruthenium/carbon; water; at 80 ℃; for 2h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.apcata.2017.06.010

Reference yield: 64.9%

3-Nitrohexane-2,5-diol (127811-20-5) → hexane-2,5-diol (2935-44-6)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; at 90 ℃; for 2h;

DOI:10.1246/bcsj.63.91

upstream raw materials:

3-hexyn-2,5-diol

acetaldehyde

acetylene

dibenzoyl peroxide

Downstream raw materials:

4,7-dimethyl-[1,3]dioxepane

2,5-hexanediol monobenzoate

2,5-Diacetoxy-hexan

tetrahydro-2H-2-pyranol