3,3-Dimethyloctane

Base Information

• Chemical Name: 3,3-Dimethyloctane
• CAS No.: 4110-44-5
• Molecular Formula: C10H22
• Molecular Weight: 142.285
• Hs Code.: 2901100000
• European Community (EC) Number: 621-871-9
• DSSTox Substance ID: DTXSID20194051
• Nikkaji Number: J196A
• Wikidata: Q5651896
• Metabolomics Workbench ID: 5382
• Mol file: 4110-44-5.mol

Synonyms:3,3-Dimethyloctane;4110-44-5;Octane, 3,3-dimethyl-;3,3-DIMETHYL OCTANE;3,3-dimethyl-octane;DTXSID20194051;CHEBI:143850;DBULLUBYDONGLT-UHFFFAOYSA-N;LMFA11000687;MFCD00048874;CS-0128828;D1213;FT-0691964;D89812;Q5651896;InChI=1/C10H22/c1-5-7-8-9-10(3,4)6-2/h5-9H2,1-4H

Chemical Property of 3,3-Dimethyloctane

Chemical Property:

• Vapor Pressure: 3.02mmHg at 25°C
• Melting Point: -53.99°C
• Refractive Index: 1.4140-1.4160
• Boiling Point: 161°Cat760mmHg
• Flash Point: 43.5°C
• PSA: 0.00000
• Density: 0.734g/cm³
• LogP: 4.00290
• Water Solubility.: 85.34ug/L(temperature not stated)
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 142.172150702
• Heavy Atom Count: 10
• Complexity: 72.1

Purity/Quality:

98% ^*data from raw suppliers

3,3-Dimethyloctane ^*data from reagent suppliers

Safty Information:

• Statements: 10-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)(C)CC
• Uses: 3,3-Dimethyloctane has been shown to be effective in the treatment of nematodes and rhizosphere soils. It can also be used as an insecticide. It has been shown to inhibit the growth of human alveolar cells and root tissues, but not platelet aggregation or exudates. The toxicity of 3,3-dimethyloctane is mediated through its inhibition of mitochondrial electron transport. This inhibition leads to cell death by apoptosis or necrosis.

Technology Process of 3,3-Dimethyloctane

There total 3 articles about 3,3-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: 42.0%

3,3-dimethyl-1,7-octadiene (90976-02-6) → octane, 3,3-dimethyl- (4110-44-5) + 3,3-dimethyl-1-octene (74511-51-6)

Guidance literature:

With hydrogen; (η5-C5Me5)2YCH3(THF); In benzene; for 1h; under 760 Torr; Ambient temperature;

DOI:10.1021/jo00038a004

Reference yield: 4.0%

2-methyl-2-butylchloride (594-36-5) + tetraamylsilane (3429-63-8) → octane, 3,3-dimethyl- (4110-44-5) + 2,3-dimethyl-octane (7146-60-3) + methylbutane (78-78-4)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 1h; Title compound not separated from byproducts; Ambient temperature;

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

upstream raw materials:

2-methyl-2-butylchloride

tetraamylsilane

3,3-dimethyl-1,7-octadiene

cis-decalin

Refernces

• 1、 Molander, Gary A.,Hoberg, John O.. "Selective Hydrogenation of Substituted Dienes Catalyzed by an Organoyttrium Complex". . p. 3266 - 3268. Retrieved 2007/10/02.