Neopentane

Base Information

• Chemical Name: Neopentane
• CAS No.: 463-82-1
• Molecular Formula: C5H12
• Molecular Weight: 72.1503
• Hs Code.: 2901100000
• European Community (EC) Number: 207-343-7
• ICSC Number: 1773
• UN Number: 2044
• UNII: M863R1J0BP
• DSSTox Substance ID: DTXSID6029179
• Nikkaji Number: J5.885H,J2.227.693J
• Wikipedia: Neopentane
• Wikidata: Q422723,Q83063351
• Metabolomics Workbench ID: 54166
• Mol file: 463-82-1.mol

Synonyms:neopentane

Chemical Property of Neopentane

Chemical Property:

• Vapor Pressure: 1420mmHg at 25°C
• Melting Point: -19.5oC
• Refractive Index: 1.37
• Boiling Point: 7.2 ºC at 760 mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 0.649 g/cm³
• LogP: 2.05240
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 72.093900383
• Heavy Atom Count: 5
• Complexity: 15.5
• Transport DOT Label: Flammable Gas

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Highly flammable, dangerous fire risk, explosive limits in air 1.4–7.5%.
• Hazard Codes: Highly flammable, dangerous fire risk, explosive limits in air 1.4–7.5%.

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC(C)(C)C
• Inhalation Risk: On loss of containment, a harmful concentration of this gas in the air will be reached very quickly, especially in confined spaces.
• Effects of Short Term Exposure: Inhalation of high concentrations of the gas may cause depression of the central nervous system. Rapid evaporation of the liquid may cause frostbite.

Technology Process of Neopentane

There total 151 articles about Neopentane 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: 3.44%

methane (34557-54-5,27936-85-2) → 3,3-dimethylpentane (562-49-2) + 2,2-dimethylhexane (590-73-8) + tetramethyl-2,2,3,3 butane (594-82-1) + 3-ethyl-3-methyl-pentane (1067-08-9) + tetraethylmethane (1067-20-5) + 2,2,3,3-tetramethyl-hexane (13475-81-5) + 2,4-dimethylhexane (589-43-5) + ethane (74-84-0) + propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + methylbutane (78-78-4) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 2,2,3,3-tetramethylpentane (7154-79-2) + hydrogen (1333-74-0)

Guidance literature:

With water; at 84 ℃; Product distribution / selectivity; Photolysis;

Reference yield:

methanol (67-56-1) + (((CH3)3Si)2PIn((CH3)3CCH2)2)2 → indium(III) phosphide (22398-80-7) + 2,2-dimethylpropane (463-82-1) + Trimethylmethoxysilane (1825-61-2)

Guidance literature:

In methanol; Elem. anal.;

Reference yield:

methylbutane (78-78-4) → 1-butylene (106-98-9,9003-28-5) + 3,3-dimethylpentane (562-49-2) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,2-dimethylhexane (590-73-8) + 2-methylheptane (592-27-8) + 2,3,3-Trimethyl-pentane (560-21-4) + 3,3-dimethylhexane (563-16-6) + 2,3,4-trimethylpentane (565-75-3) + 4-methylheptane (589-53-7) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3-dimethyl pentane (565-59-3) + 3-methyl-hexane (589-34-4) + 3,4-dimethylhexane (583-48-2) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + 3-methylheptane (589-81-1) + propane (74-98-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + hexane (110-54-3) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,2-Dimethylbutane (75-83-2) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 2,2-dimethylpentane (590-35-2) + 3-ethylpentane (617-78-7) + n-heptane (142-82-5) + n-butane (106-97-8,9003-29-6,9021-92-5) + pentane (109-66-0,8031-35-4,9078-70-0)

Guidance literature:

With hydrogen; platinum on chlorinated alumina catalyst with 1.5 % gallium; at 121.101 ℃; for 1 - 5.5h; Conversion of starting material;

upstream raw materials:

methylene

Isobutane

tert-butyl 1,1,2,2-tetramethyl-propyl peroxide

ethanol

Downstream raw materials:

2,2,5,5-tetramethylhexane

1,3-dibromo-2,2-dimethyl-propane

hydrogen cyanide

neopentyl chloride

Refernces

Combined experimental and theoretical investigation into C-H activation of cyclic alkanes by Cp′Rh(CO)₂ (Cp′ = η⁵- C₅H₅ or η⁵-C₅Me₅)

10.1039/c0dt00661k

The study investigates the C–H activation of cyclic alkanes by the rhodium complexes Cp'Rh(CO)? (Cp' = η?-C?H? or η?-C?Me?) using fast time-resolved infrared spectroscopy and density functional theory (DFT) calculations. The research explores how the rate of oxidative cleavage varies among different complexes and alkanes, specifically focusing on cyclopentane, cyclohexane, and neopentane. Unlike linear alkanes, where activation occurs at primary C–H bonds with rate dependence on chain hopping, cyclic alkanes exhibit activation controlled mainly by alkane binding strength. The study highlights that steric hindrance slows down the activation of neopentane compared to cyclic alkanes. The findings contribute to understanding transition metal-mediated C–H bond activation, a crucial step for applications like alkane functionalization and catalytic transformations.

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