(3S,6S)-2,7-Dimethyl-3,6-octanediol

Base Information

• Chemical Name: (3S,6S)-2,7-Dimethyl-3,6-octanediol
• CAS No.: 129705-30-2
• Molecular Formula: C10H22O2
• Molecular Weight: 174.283
• European Community (EC) Number: 624-341-5
• Mol file: 129705-30-2.mol

Synonyms:(3S,6S)-2,7-Dimethyl-3,6-octanediol;129705-30-2;(3S,6S)-2,7-Dimethyloctane-3,6-diol;SCHEMBL620985;BS-51098;CS-0109388;E76552;J-005704;(3S,6S)-2,7-Dimethyl-3,6-octanediol, >=99.0% (sum of enantiomers, GC)

Chemical Property of (3S,6S)-2,7-Dimethyl-3,6-octanediol

Chemical Property:

• Vapor Pressure: 0.00306mmHg at 25°C
• Boiling Point: 252℃
• Flash Point: 108℃
• PSA: 40.46000
• Density: 0.916
• LogP: 1.80040
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 174.161979940
• Heavy Atom Count: 12
• Complexity: 96.4

Purity/Quality:

≥99% ^*data from raw suppliers

(3S,6S)-2,7-DIMETHYL-3,6-OCTANEDIOL 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(CCC(C(C)C)O)O
• Isomeric SMILES: CC(C)[C@H](CC[C@@H](C(C)C)O)O

Technology Process of (3S,6S)-2,7-Dimethyl-3,6-octanediol

There total 6 articles about (3S,6S)-2,7-Dimethyl-3,6-octanediol 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: 50.0%

(3S)-3-hydroxypentanoic acid (79516-59-9) → (3S,6S)-3,6-dihydroxy-2,7-dimethyloctane (129705-30-2)

Guidance literature:

With sodium methylate; In methanol; at 0 ℃; electrochemical coupling, pH 5.38;

DOI:10.1016/S0957-4166(00)86109-1

Reference yield:

methyl propanoyl acetate (30414-53-0) → (3S,6S)-3,6-dihydroxy-2,7-dimethyloctane (129705-30-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / H₂, cat. / methanol; CH₂Cl₂ / 48 h / 25 °C / 77572.2 Torr

2: aq. KOH / ethanol / 48 h / 25 °C

3: 50 percent / NaOMe / methanol / 0 °C / electrochemical coupling, pH 5.38

With potassium hydroxide; cat; hydrogen; sodium methylate; In methanol; ethanol; dichloromethane;

DOI:10.1016/S0957-4166(00)86109-1

Reference yield:

methyl (S)-3-hydroxyvalerate (42558-50-9) → (3S,6S)-3,6-dihydroxy-2,7-dimethyloctane (129705-30-2)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. KOH / ethanol / 48 h / 25 °C

2: 50 percent / NaOMe / methanol / 0 °C / electrochemical coupling, pH 5.38

With potassium hydroxide; sodium methylate; In methanol; ethanol;

DOI:10.1016/S0957-4166(00)86109-1

upstream raw materials:

2,7-dimethyl-octa-2,6-diene

2,7-dimethyl-octane-3,6-dione

(3S)-3-hydroxypentanoic acid

methyl propanoyl acetate

Downstream raw materials:

(+)-3,3',4,4'-tetramethyl-5,5'-diphenyl-1,1'-(2,7-dimethyloctane-3,6-dioxy)-2,2'-biphosphole

(2R,5R)-2,5-diisopropyl-1-phenylphospholane

(-)-1,2-bis[(2R,5R)-2,5-diisoprohylphospholano]benzene

1,2-bis((2R,5R)-2,5-diisopropylphospholano)ethane