(3S)-3,7-Dimethyloctan-1-Ol

Base Information

• Chemical Name: (3S)-3,7-Dimethyloctan-1-Ol
• CAS No.: 68680-98-8
• Molecular Formula: C10H22O
• Molecular Weight: 158.284
• European Community (EC) Number: 814-059-2
• DSSTox Substance ID: DTXSID80880726
• Nikkaji Number: J1.542.483D
• Wikidata: Q72471067
• Mol file: 68680-98-8.mol

Synonyms:S-3,7-Dimethyl-1-octanol;68680-98-8;(3S)-3,7-Dimethyloctan-1-Ol;(s)-3,7-dimethyl-octan-1-ol;1-Octanol, 3,7-dimethyl-, (S)-;(S)-3,7-Dimethyloctan-1-ol;(S)-Dihydrocitronellol;(?)-Dihydrocitronellol;(S)-3,7-dimethyloctanol;SCHEMBL697037;(S)-3,7-Dimethyl-1-octanol;(-)-3,7-Dimethyl-1-octanol;DTXSID80880726;1-Octanol,3,7-dimethyl-,(3S)-;MFCD00063216;AKOS006275140;S-3,7-DIMETHYL-1-OCTANOL ---OPTICALLY ACTIVE, CLEAR LIQUID, PLEASANT ODOR, D20 0.83---;F72407

Chemical Property of (3S)-3,7-Dimethyloctan-1-Ol

Chemical Property:

• Vapor Pressure: 0.0386mmHg at 25°C
• Melting Point: -1.53°C (estimate)
• Refractive Index: 1.432
• Boiling Point: 212.5 °C at 760 mmHg
• PKA: 15.13±0.10(Predicted)
• Flash Point: 95 °C
• PSA: 20.23000
• Density: 0.824 g/cm³
• LogP: 2.83120
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 158.167065321
• Heavy Atom Count: 11
• Complexity: 78.9

Purity/Quality:

99.9% ^*data from raw suppliers

S-3,7-Dimethyl-1-octanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)CCO
• Isomeric SMILES: C[C@@H](CCCC(C)C)CCO
• Uses: S-3,7-Dimethyl-1-octanol is used in preparation of polymer dispersed liquid crystals by solvent-induced phase separation method.

Technology Process of (3S)-3,7-Dimethyloctan-1-Ol

There total 1 articles about (3S)-3,7-Dimethyloctan-1-Ol 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:

propane (74-98-6) → nonane (111-84-2) + 2,3,5-trimethylhexane (1069-53-0) + 3-methylheptane (589-81-1) + 2,2-dimethyl-3-pentanol (3970-62-5) + 2,4-dimethylheptane (2213-23-2) + 4-methyloctane (2216-34-4) + 2,4-dimethyl-3-ethylpentane (1068-87-7) + S-(-)-dihydrocitronellol (68680-98-8)

Guidance literature:

at 20 ℃; under 760.051 Torr; Electric arc;

Reference yield: 96.0%

S-(-)-dihydrocitronellol (68680-98-8) + diphenyldisulfane (882-33-7) → (S)-3,7-dimethyl-1-phenylthiooctane (133732-61-3)

Guidance literature:

With tributylphosphine; In dichloromethane; for 7h; Ambient temperature;

DOI:10.1039/P19910000549

Reference yield: 94.0%

C11H14BrN3O2 + S-(-)-dihydrocitronellol (68680-98-8) → (S)-3,7-dimethyloctyl 3-bromo-5-(3,3-diethyltriazenyl)benzoate

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/ol0056877

upstream raw materials:

propane

Downstream raw materials:

5-(4-Decyloxy-phenyl)-2-((S)-3,7-dimethyl-octyloxy)-pyrimidine

(S)-3,8-Dimethyloctanal

(S)-1-bromo-3,7-dimethyloctane

(S)-3,7-dimethyl-1-phenylthiooctane

Refernces