3,6-Dimethyloctane

Base Information

• Chemical Name: 3,6-Dimethyloctane
• CAS No.: 15869-94-0
• Molecular Formula: C10H22
• Molecular Weight: 142.285
• Hs Code.: 2901100000
• European Community (EC) Number: 809-872-4
• DSSTox Substance ID: DTXSID50871247
• Nikkaji Number: J121.225G
• Wikidata: Q5651909
• Metabolomics Workbench ID: 5317
• Mol file: 15869-94-0.mol

Synonyms:3,6-Dimethyloctane;15869-94-0;Octane, 3,6-dimethyl-;3,6-dimethyl-octane;3,6-Dimethyl octane;DTXSID50871247;LMFA11000622;MFCD00039931;FT-0692031;Q5651909

Chemical Property of 3,6-Dimethyloctane

Chemical Property:

• Vapor Pressure: 3.07mmHg at 25°C
• Melting Point: -53.99°C
• Refractive Index: 1.4115
• Boiling Point: 160.7°Cat760mmHg
• Flash Point: 83.5°C
• PSA: 0.00000
• Density: 0.732g/cm³
• LogP: 3.85880
• Water Solubility.: 86.93ug/L(temperature not stated)
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 142.172150702
• Heavy Atom Count: 10
• Complexity: 56.4

Purity/Quality:

99%min ^*data from raw suppliers

3,6-Dimethyloctane ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,F

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCC(C)CCC(C)CC

Technology Process of 3,6-Dimethyloctane

There total 15 articles about 3,6-Dimethyloctane 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: 74.0%

1,5-Hexadien (592-42-7) + triethylaluminum (97-93-8) → 5-methylhept-1-ene (13151-04-7) + 3,6-dimethyloctane (15869-94-0)

Guidance literature:

1,5-Hexadien; triethylaluminum; With zirconocene dichloride; In toluene; at 40 ℃; for 4h;

With water; Acidic conditions;

DOI:10.1007/s11172-015-1182-1

Reference yield:

cis-decalin (493-01-6) → octane, 4-ethyl- (15869-86-0) + octane, 3,3-dimethyl- (4110-44-5) + octane, 3,5-dimethyl- (15869-93-9) + isodecane (871-83-0) + 2,4-dimethyloctane (4032-94-4) + 2,5-dimethyloctane (15869-89-3) + 4-methylnonane (17301-94-9,108266-42-8) + 3,6-dimethyloctane (15869-94-0) + 2,6-dimethyloctane (2051-30-1) + 3-methyl-nonane (5911-04-6) + Isobutane (75-28-5,40921-86-6) + methyl-cyclopentane (96-37-7)

Guidance literature:

With hydrogen; at 262 ℃; under 39003.9 Torr; Reagent/catalyst; Temperature; Catalytic behavior; Flow reactor;

DOI:10.1016/j.apcata.2013.01.020

Reference yield:

decane (124-18-5) → isodecane (871-83-0) + 4-methylnonane (17301-94-9,108266-42-8) + 3,6-dimethyloctane (15869-94-0) + 3-methyl-nonane (5911-04-6)

Guidance literature:

With hydrogenchloride; aluminum tri-bromide; fullerene-C₆₀; at 23 ℃; for 720h; Product distribution; atmospheric pressure;

upstream raw materials:

3,6-dimethyl-oct-4-yne-3,6-diol

3,6-dimethyl-octa-2,6-dien-4-yne

2-thienyl chloride

(S)-2-methylbutyl chloride

Downstream raw materials:

2-heptanone, 5-methyl-

3-methylpentan-3-ol

3,6-dimethyl-octane-3,6-diol

3,6-dimethyloctan-2-one

Refernces

• 1、 Santi, Dominic,Holl, Tobias,Calemma, Vincenzo,Weitkamp, Jens. "High-performance ring-opening catalysts based on iridium-containing zeolite Beta in the hydroconversion of decalin". . p. 46 - 57. Retrieved 2013/06/04.
• 2、 Dzhemilev, U. M.,Vostrikova, O. S.,Sulmanov, R. M.,Kukovinets, A. G.,Khalilov, L. M.. "REGIOSELECTIVE REACTION OF FUNCTIONALLY SUBSTITUTED MONO-, DI-, AND TRIOLEFINS WITH ALKYLMAGNESIUM COMPOUNDS, CATALYZED BY Cp2ZrCl2". . p. 1873 - 1879. Retrieved 2007/10/02.