1,5-Heptanediol

Base Information

• Chemical Name: 1,5-Heptanediol
• CAS No.: 60096-09-5
• Molecular Formula: C7H16O2
• Molecular Weight: 132.203
• Hs Code.: 2905399090
• DSSTox Substance ID: DTXSID50452434
• Nikkaji Number: J112.136G
• Mol file: 60096-09-5.mol

Synonyms:1,5-heptanediol;60096-09-5;Heptane-1,5-diol;SCHEMBL429392;DTXSID50452434;AKOS017977394

Chemical Property of 1,5-Heptanediol

Chemical Property:

• Melting Point: 44.24°C (estimate)
• Refractive Index: 1.4571
• Boiling Point: 233.16°C (rough estimate)
• PSA: 40.46000
• Density: 0.9705
• LogP: 0.91990
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 132.115029749
• Heavy Atom Count: 9
• Complexity: 54.9

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCCCO)O

Technology Process of 1,5-Heptanediol

There total 4 articles about 1,5-Heptanediol 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:

ethylfurfuryl alcohol (4208-61-1,119619-55-5,127418-31-9,128948-40-3) + ethanol (64-17-5) → heptan-3-ol (589-82-2) + heptane-1,5-diol (60096-09-5)

Guidance literature:

unter Druck_.Hydrogenation;

Reference yield:

1,6-heptadiene (3070-53-9) → 1,7-heptandiol (629-30-1) + heptane-1,5-diol (60096-09-5) + cis-1,5-cyclooctanediol (23418-82-8)

Guidance literature:

With 9-borabicyclo[3.3.1]nonane dimer; dimethylsulfide borane complex; Product distribution;

DOI:10.1021/jo00180a023

Reference yield:

oenanthic acid (111-14-8) → 1 ,5-pentanediol (111-29-5) + Butane-1,4-diol (110-63-4) + heptane-1,4-diol (40646-07-9) + heptane-1,6-diol (13175-27-4) + heptane-1,5-diol (60096-09-5) + hexan-1-ol (111-27-3)

Guidance literature:

With lithium aluminium tetrahydride; oxygen; Product distribution; 1) 140 deg C, 2) THF;

upstream raw materials:

1,6-heptadiene

oenanthic acid

methyl heptanoate

ethylfurfuryl alcohol

Downstream raw materials:

o-(5-hydroxyheptanyl) o-phenyl thionocarbonate