62850-21-9

Basic information

• Product Name: 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethylhexane
• Synonyms: 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethylhexane
• CAS NO: 62850-21-9
• Molecular Formula: C18H38
• Molecular Weight: 254.4943
• Mol File: 62850-21-9.mol

Chemical Properties

• Melting Point: 9.32°C (estimate)
• Boiling Point: 312.74°C (estimate)
• Flash Point: 130.3°C
• Appearance: /
• Density: 0.7832 (estimate)
• Vapor Pressure: 0.00375mmHg at 25°C
• Refractive Index: 1.4294 (estimate)
• CAS DataBase Reference: 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethylhexane(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethylhexane(62850-21-9)
• EPA Substance Registry System: 3,4-Bis(1,1-dimethylethyl)-2,2,5,5-tetramethylhexane(62850-21-9)

Safety Data

• Hazardous Substances Data: 62850-21-9(Hazardous Substances Data)

Usage

InChI:InChI=1/C18H38/c1-15(2,3)13(16(4,5)6)14(17(7,8)9)18(10,11)12/h13-14H,1-12H3

Upstream product

• 64769-38-6 3-chlorocarbonyloxy-2,2,4,4-tetramethyl-pentane 
• 14609-79-1 2,2,4,4-tetramethyl-3-pentanol 
• 61833-36-1 bis-(1-tert-butyl-2,2-dimethyl-propylidene)-hydrazine 
• 630-18-2 tert-butyl isocyanide 
• 100515-68-2 (E)-bis-(1-tert-butyl-2,2-dimethyl-propyl)-diazene 
• 100515-67-1 cis-tetra-tert-butylazomethane 
• 29728-48-1 3-chloro-2,2,4,4-tetramethylpentane 

Relevant articles and documents

Computational and matrix isolation studies of tetra-tert-butylethane

Irradiation of cryogenic xenon matrices containing the sterically congested alkane tetra-tert-butylethane (1) with intense pulses from a KrF excimer laser (λexc = 248 nm) have resulted in the formation of methane and isobutene as the major products. Larger fragments derived from 1, such as 2,2-dimethylbutane (10), were also detected, whereas no evidence was obtained for the formation of the elusive tetra-tert-butylethylene (2). The results suggest that biphotonic irradiation of xenon matrices containing tert-butylated precursor molecules may generally result in the efficient formation of isobutene and smaller alkanes. An analysis of the decomposition reactions of 1 by various computational methods revealed that commonly used DFT methods, such as B3LYP or BLYP, and MP2 theory do not provide a good description of the energetics of the decay reactions of the sterically overloaded alkane 1. The recently developed M05-2X method was the only method among those tested to yield an activation enthalpy for the cleavage of 1 in agreement with the experimental value.

Aliphatic Azo Compounds, XV cis- and trans-Tetracyclopropyl- and Tetra-tert-butylazomethanes

The products and the kinetics of the thermolysis of the title compounds 3 and 5 were investigated.Like the trans-isomers, the cis-azo compounds also undergo homolytic decomposition without accompanying cis-trans-isomerization.The observed structure-reactivity relationships are discussed.On irradiation of trans-tetra-tert-butylazomethane (trans-5) at 60-120 deg C in benzene or chlorobenzene an almost quantitative yield of 1,1,2,2-tetra-tert-butylethane is obtained.