3,3-Dimethylhexane

Base Information

• Chemical Name: 3,3-Dimethylhexane
• CAS No.: 563-16-6
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• European Community (EC) Number: 209-243-9
• NSC Number: 74174
• UNII: 5Y25PZR32U
• DSSTox Substance ID: DTXSID2073194
• Nikkaji Number: J43.426D
• Wikipedia: 3,3-Dimethylhexane
• Wikidata: Q2815977
• Metabolomics Workbench ID: 44868
• Mol file: 563-16-6.mol

Synonyms:3,3-Dimethylhexane;563-16-6;Hexane, 3,3-dimethyl-;3,3-dimethyl-hexane;5Y25PZR32U;EINECS 209-243-9;NSC 74174;NSC-74174;3,3-DIMETHYL HEXANE;Dimethylhexane, 3,3-;UNII-5Y25PZR32U;DTXSID2073194;CHEBI:132182;NSC74174;MFCD00048729;AKOS024420966;Hexane, 3,3-dimethyl- (8CI)(9CI);D1227;FT-0702056;T71064;Q2815977

Chemical Property of 3,3-Dimethylhexane

Chemical Property:

• Vapor Pressure: 27.1mmHg at 25°C
• Melting Point: -126 °C
• Boiling Point: 111.1°Cat760mmHg
• Flash Point: 9.3°C
• PSA: 0.00000
• Density: 0.711g/cm³
• LogP: 3.22270
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 114.140850574
• Heavy Atom Count: 8
• Complexity: 53.1

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,3-Dimethylhexane

There total 29 articles about 3,3-Dimethylhexane 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: 23.0%

2-methyl-2-butylchloride (594-36-5) + tetrapropylsilane (994-66-1) → 3,3-dimethylhexane (563-16-6) + 2,3-dimethylhexane (584-94-1,116724-01-7) + methylbutane (78-78-4)

Guidance literature:

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

Reference yield:

propane (74-98-6) → 2,3,3-trimethyloctane + 2-Methylhexane (591-76-4) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,5-trimethylhexane (1069-53-0) + 4,4-dimethyloctane (15869-95-1) + 2,3,5-trimethylheptane (20278-85-7) + 2,2,4-trimethylheptane (14720-74-2) + 2,3-dimethyl pentane (565-59-3) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 2-Methylpentane (107-83-5) + triptane (464-06-2) + 4-methyloctane (2216-34-4) + 3-methyloctane (2216-33-3,116783-15-4) + 2,3,3-trimethylhexane (16747-28-7) + 2,3-dimethylheptane (3074-71-3) + 2,4,6-trimethyloctane (62016-37-9) + tetramethyl-2,3,6,7 octane (52670-34-5) + 3,6-dimethyldecane (17312-53-7)

Guidance literature:

at 20 ℃; under 760.051 Torr; Electric arc;

Reference yield:

1-ethyl-1-methyl-cyclopentane (16747-50-5) → 3-ethyl-3-methyl-pentane (1067-08-9) + 3,3-dimethylhexane (563-16-6) + 3-methylheptane (589-81-1) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

at 320 ℃;

upstream raw materials:

tetralin

2-methyl-2-butylchloride

di-n-propyl zinc

n-propylmagnesium bromide

Downstream raw materials:

o-xylene

para-xylene

m-xylene

toluene

Refernces

• 1、 Al-Fatesh, Ahmed S.,Dhar, Abhishek,Fakeeha, Anis H.,Ibrahim, Ahmed A.,Khimani, Mehul,Patel, Hiren,Siva Kumar, Nadavala,Vekariya, Rohit L.. "Silica-immobilized ionic liquid Br?nsted acids as highly effective heterogeneous catalysts for the isomerization of: N -heptane and n -octane". . p. 15282 - 15292. Retrieved 2020/05/05.
• 2、 -. "GAS-TO-LIQUID REACTOR AND METHOD OF USING". Paragraph 0140-0142. . Retrieved 2019/08/15.