3,7-Dimethyloctane-1,6-diol

Base Information

• Chemical Name: 3,7-Dimethyloctane-1,6-diol
• CAS No.: 53067-10-0
• Molecular Formula: C10H22 O2
• Molecular Weight: 174.283
• European Community (EC) Number: 258-341-8
• DSSTox Substance ID: DTXSID90866298
• Nikkaji Number: J295.875I
• Mol file: 53067-10-0.mol

Synonyms:3,7-Dimethyloctane-1,6-diol;3,7-Dimethyl-1,6-octanediol;1,6-Octanediol, 3,7-dimethyl-;53067-10-0;EINECS 258-341-8;SCHEMBL14198222;DTXSID90866298

Chemical Property of 3,7-Dimethyloctane-1,6-diol

Chemical Property:

• Vapor Pressure: 0.00143mmHg at 25°C
• Boiling Point: 263.6°Cat760mmHg
• Flash Point: 115.6°C
• PSA: 40.46000
• Density: 0.918g/cm³
• LogP: 1.80200
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 174.161979940
• Heavy Atom Count: 12
• Complexity: 102

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(CCC(C)CCO)O

Technology Process of 3,7-Dimethyloctane-1,6-diol

There total 7 articles about 3,7-Dimethyloctane-1,6-diol 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: 95.0%

(+/-)-7-isopropyl-4-methyl-1-oxepan-2-one (499-54-7) → 3,7-dimethyl-1,6-octanediol (53067-10-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃;

DOI:10.1016/j.molcatb.2010.01.025

Reference yield: 19.0%

(+/-)-Methyl citronellate oxide (61263-98-7) → 6,7-epoxycitronellol (1564-98-3) + 3,7-dimethyl-1,6-octanediol (53067-10-0)

Guidance literature:

With n-butyllithium; poly(methylhydrosiloxane); bis(cyclopentadienyl)titanium dichloride; In tetrahydrofuran; hexane; for 2h; Ambient temperature;

DOI:10.1021/jo00094a056

Reference yield:

Citronellol (106-22-9) → 3,7-dimethyl-1,6-octanediol (53067-10-0)

Guidance literature:

Multistep reaction; (i) BH₃, THF, (ii) aq. NaOAc, aq. H₂O₂;

upstream raw materials:

3-p-menthene

Citronellol

3,7-dimethyl-2E,6-octadien-1-yl acetate

(+/-)-Methyl citronellate oxide

Downstream raw materials:

6-hydroxy-3,7-dimethyloctan-1-al

(4R,7S)-4-methyl-7-(1-methylethyl)oxepan-2-one

(4S,7R)-(+)-4-methyl-7-iso-propyl-2-oxo-oxepanone