2,2,4-Trimethylpentane

Base Information

• Chemical Name: 2,2,4-Trimethylpentane
• CAS No.: 540-84-1
• Deprecated CAS: 31921-36-5
• Molecular Formula: C8H18
• Molecular Weight: 114.231
• Hs Code.: 2901 10 00
• European Community (EC) Number: 208-759-1,921-678-2,695-043-0
• ICSC Number: 0496
• NSC Number: 39117
• UN Number: 1262
• UNII: QAB8F5669O
• DSSTox Substance ID: DTXSID7024370
• Nikkaji Number: J6.389D
• Wikipedia: 2,2,4-Trimethylpentane
• Wikidata: Q209130
• Metabolomics Workbench ID: 62431
• ChEMBL ID: CHEMBL1797261
• Mol file: 540-84-1.mol

Synonyms:2,2,4-trimethylpentane;isooctane

Chemical Property of 2,2,4-Trimethylpentane

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 41 mm Hg ( 21 °C)
• Melting Point: -107 °C
• Refractive Index: n20/D 1.391(lit.)
• Boiling Point: 98.8 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 18°F
• PSA: 0.00000
• Density: 0.692 g/cm³
• LogP: 3.07860
• Storage Temp.: Flammables area
• Solubility.: water: insoluble
• Water Solubility.: INSOLUBLE
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 114.140850574
• Heavy Atom Count: 8
• Complexity: 54.9
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

2,2,4-Trimethylpentane [for HPLC Solvent] >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xn, N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC(C)CC(C)(C)C
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the kidneys, liver and nervous system. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.
• Description: Isooctane is a flammable liquid isomer of octane. It is best known for defining the octane number to rate the antiknock quality of gasoline, which is related to engine performance.Since 1930, many chemical processes, such as alkylation and polymerization, have been developed to increase the production of branched compounds in refi nery operations. High octane numbers in gasoline are those associated with the alkenes (olefins) and aromatics, especially akyl benzene compounds. For example, 2-pentene has a RON of 154. Benzene itself has a RON of 98, but 1,3,5-trimethylbenzene has a RON of 170. The highest octane numbers in gasoline are associated with cyclic alkenes, but these account for only a minute fraction of gasoline.
• Physical properties: Colorless, flammable liquid with a gasoline-like odor. An odor threshold concentration of 670 ppbv was reported by Nagata and Takeuchi (1990).
• Uses: 2,2,4-Trimethylpentane is used as a mobile phase in High Performance Liquid Chromatography and Liquid Chromatography coupled with Mass Spectrometry. Isooctane is a petroleum product, producedby the refining of petroleum. It is used as thestandard in determining the octane numbersof fuels (its antiknock octane number is 100)and as a solvent in chemical analysis. In determining octane numbers of fuels; in spectrophotometric analysis; as solvent and thinner.

Technology Process of 2,2,4-Trimethylpentane

There total 104 articles about 2,2,4-Trimethylpentane 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: 89.0%

tert-Octylamine (107-45-9) → 2,2,4-trimethylpentane (540-84-1)

Guidance literature:

With tin hydride resin; 2,2'-azobis(isobutyronitrile); In benzene; at 80 ℃; for 47h; deamination of other tertiary and secondary amines and dehydroxylation of secondary alcohols;

DOI:10.1021/jo00021a001

Reference yield: 75.0%

2,2,4-trimethyl-4-nitro-pentane (5342-78-9) → 2,2,4-trimethylpentane (540-84-1)

Guidance literature:

With 2,2-azobisbutyronitrile; tri-n-butyl-tin hydride; In benzene; for 2h; Heating;

DOI:10.1016/S0040-4039(01)90417-4

Reference yield: 41.0%

4-tetrahydrofuran-2-yl-butan-2-ol (3208-43-3,4527-76-8) → 2-butanyltetrahydrofuran (1004-29-1) + 2-propyltetrahydropyran (3857-17-8,113611-56-6) + octane (111-65-9) + 2,2,4-trimethylpentane (540-84-1)

Guidance literature:

In tetrahydrofuran; at 175 ℃; under 18751.9 Torr;

DOI:10.1002/cssc.201100361

upstream raw materials:

1-butylene

butene-2

Isobutane

2,4,4-trimethyl-1-pentene

Downstream raw materials:

(+/-)-phenyl-(cis-2-phenyl-cyclohexyl)-sulfone

tert-butylbenzene

1,4-di-tert-butylbenzene

2,3-epoxy-2,4,4-trimethylpentane