2,2,4-Trimethylhexane

Base Information

• Chemical Name: 2,2,4-Trimethylhexane
• CAS No.: 16747-26-5
• Molecular Formula: C9H20
• Molecular Weight: 128.258
• European Community (EC) Number: 240-807-7
• UNII: 68L13E286X
• DSSTox Substance ID: DTXSID30868211
• Nikkaji Number: J44.168F
• Wikidata: Q952800
• Metabolomics Workbench ID: 5031
• Mol file: 16747-26-5.mol

Synonyms:2,2,4-TRIMETHYLHEXANE;16747-26-5;Hexane, 2,2,4-trimethyl-;AI3-28854;UNII-68L13E286X;EINECS 240-807-7;68L13E286X;2,2,4-trimethyl-hexane;2,2,4-Trimethyl hexane;DTXSID30868211;CHEBI:187668;LMFA11000333;MFCD00039928;AKOS015903604;(+/-)-2,2,4-TRIMETHYLHEXANE;2,2,4-Trimethylhexane, >=98.0% (GC);FT-0637422;T0774;T71897;Q952800;J-010367

Chemical Property of 2,2,4-Trimethylhexane

Chemical Property:

• Vapor Pressure: 14.7mmHg at 25°C
• Melting Point: -120.15°C
• Refractive Index: n20/D 1.403
• Boiling Point: 125.5°Cat760mmHg
• Flash Point: 20.9°C
• PSA: 0.00000
• Density: 0.722g/cm³
• LogP: 3.46870
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 128.156500638
• Heavy Atom Count: 9
• Complexity: 66.6

Purity/Quality:

98% ^*data from raw suppliers

2,2,4-Trimethylhexane >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F
• Statements: 11
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,2,4-Trimethylhexane

There total 17 articles about 2,2,4-Trimethylhexane 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:

tert-Amyl alcohol (75-85-4) + sulfuric acid (7664-93-9) + tert-butyl alcohol (75-65-0) → 2,4,4-trimethyl-hexane (16747-30-1) + 2,2,4-trimethylhexane (16747-26-5) + 2,2,3,4-tetramethylpentane (1186-53-4) + 2,3,3,4-tetramethyl-pentane (16747-38-9)

Guidance literature:

entstehen Nonenen, das bei der Hydrierung an Nickel unter Zusatz von Wasser bei 160grad;

Reference yield:

propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) → 3,5-dimethylheptane (926-82-9) + 3,4-dimethylheptane (922-28-1) + nonane (111-84-2) + 2-methyloctane (3221-61-2) + 3,3,4-trimethylhexane (16747-31-2) + 2,3,5-trimethylhexane (1069-53-0) + 3-ethyl-2-methyl-hexane (16789-46-1) + 2,2,4-trimethylhexane (16747-26-5) + 2,5-dimethylheptane (2216-30-0,132854-35-4) + 4-ethyl-2-methylhexane (3074-75-7) + 2,4-dimethylheptane (2213-23-2) + 4-methyloctane (2216-34-4) + 3-ethylheptane (15869-80-4) + 2,6-dimethylheptane (1072-05-5) + 3-methyloctane (2216-33-3,116783-15-4) + 2,3-dimethylheptane (3074-71-3) + 2,4-dimethyl-3-ethylpentane (1068-87-7) + 2,2,5-trimethylhexane (3522-94-9) + 2,2-dimethylheptane (1071-26-7)

Guidance literature:

propene; With water; at 25 - 40 ℃;

at 125 - 172 ℃; under 52505.3 Torr;

With hydrogen; 0.5% Pt/Al2O3;

Reference yield:

2,2,4,4-tetramethylpentane (1070-87-7) → 2,2,4-trimethylhexane (16747-26-5) + 2,2,5-trimethylhexane (3522-94-9) + 1,1,3,3-tetramethyl-cyclopentane (50876-33-0)

Guidance literature:

With hydrogen; iridium; at 126.9 ℃; for 2h; Product distribution; Mechanism; various temp., molar ratioand metal films; usage of D₂;

DOI:10.1039/f19848000191

upstream raw materials:

1-bromo-3,5,5-trimethylhexane

3,5,5-trimethyl-hexan-3-ol

3,5,5-trimethylhexene-1

3,5,5-trimethyl-2-hexene