2,2-Dimethylbutane

Base Information

• Chemical Name: 2,2-Dimethylbutane
• CAS No.: 75-83-2
• Molecular Formula: C6H14
• Molecular Weight: 86.1772
• European Community (EC) Number: 200-906-8
• NSC Number: 74126
• UN Number: 1208
• UNII: 07L56L3MP2
• DSSTox Substance ID: DTXSID4025111
• Nikkaji Number: J38.821A
• Wikipedia: 2,2-Dimethylbutane
• Wikidata: Q209136
• Metabolomics Workbench ID: 123475
• ChEMBL ID: CHEMBL142735
• Mol file: 75-83-2.mol

Synonyms:2,2-DIMETHYLBUTANE;Neohexane;75-83-2;Butane, 2,2-dimethyl-;HSDB 75;CCRIS 6019;2,2-Dimethyl-butane;EINECS 200-906-8;NSC 74126;UNII-07L56L3MP2;AI3-16043;DTXSID4025111;07L56L3MP2;NSC-74126;2,2-dimethylbutan;Butane,2-dimethyl-;NHX (CHRIS Code);Butano, 2,2-dimetil-;Dimethyl butane, 2,2-;2,2-Dimethylbutane, 99%;(CH3)3CCH2CH3;DIMETHYLBUTANE, 2,2-;CHEMBL142735;DTXCID405111;C6H14;2,2-DIMETHYLBUTANE [HSDB];NSC74126;Tox21_200358;MFCD00009321;WLN: 2X1&1&1;AKOS024438081;LS-1676;2,2-Dimethylbutane, analytical standard;CAS-75-83-2;NCGC00091659-01;NCGC00091659-02;NCGC00257912-01;2,2-Dimethylbutane, >=99.0% (GC);D0689;D-3215;D89700;Q209136

Chemical Property of 2,2-Dimethylbutane

Chemical Property:

• Appearance/Colour: Liquid.
• Vapor Pressure: 324mmHg at 25°C
• Melting Point: -115 ºC
• Boiling Point: 50 ºC
• Flash Point: -48 ºC
• PSA: 0.00000
• Density: 0.649
• LogP: 2.44250
• Water Solubility.: insoluble
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 86.109550447
• Heavy Atom Count: 6
• Complexity: 29.8
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F;Xn;N
• Hazard Codes: F:Flammable;;
• Statements: R11:; R38:; R51/53:; R65:; R67:
• Safety Statements: S16:; S29:; S33:; S61:; S62:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,2-Dimethylbutane

There total 159 articles about 2,2-Dimethylbutane 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: 69.0%

tert-butylethylene (558-37-2) + benzyl alcohol (100-51-6,185532-71-2) → 2,2-Dimethylbutane (75-83-2) + benzaldehyde (100-52-7)

Guidance literature:

With C₂₉H₅₄IrN₃P₂; at 120 ℃; for 48h; Inert atmosphere;

DOI:10.1021/ol400360g

Reference yield: 67.0%

2-methyl-2,3-dihydro-1-benzofuran (1746-11-8) + tert-butylethylene (558-37-2) → 2,2-Dimethylbutane (75-83-2) + 2-methylbenzofuran (4265-25-2)

Guidance literature:

With (PSCOP)IrHCl; sodium t-butanolate; In para-xylene; at 120 ℃; for 24h; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube;

DOI:10.1002/anie.201306559

Reference yield: 57.0%

2-methyltetrahydrofuran (96-47-9) + tert-butylethylene (558-37-2) → 2-methylfuran (534-22-5) + 2,2-Dimethylbutane (75-83-2)

Guidance literature:

With (PSCOP)IrHCl; sodium t-butanolate; In para-xylene; at 150 ℃; for 12h; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube;

DOI:10.1002/anie.201306559

upstream raw materials:

tetrachloromethane

tertiary butyl chloride

diethylzinc

3,3-dimethyl-butan-2-one

Downstream raw materials:

2,2-dimethylpropane

1-chloro-2,2-dimethyl-butane

2-methyl-2-nitrobutane

3,3-dimethylnitrobutane

Refernces

• 1、 Brown, Ronald,Kemball, Charles. "Mechanistic Studies of the Reactions of 3,3-Dimethylbut-1-ene with Deuterium over Supported-metal Catalysts". . p. 2519 - 2526. Retrieved 1993.
• 2、 Komuro, Takashi,Furuyama, Keisuke,Kitano, Takeo,Tobita, Hiromi. "Synthesis of a 14-electron iridium(III) complex with a xanthene-based bis(silyl) chelate ligand (xantsil): A distorted seesaw-shaped fourcoordinate geometry and reactions leading to 16-electron complexes". . p. 686 - 694. Retrieved 2014.
• 3、 Ridgway. "-". . p. 1531,1533. Retrieved 1958.
• 4、 Botteghi, Carlo,Paganelli, Stefano. "Hydroformylation of olefins catalyzed by alkene complexes of platinum(0)". . p. C41 - C45. Retrieved 1991.
• 5、 Lücke, Marcel-Philip,Yao, Shenglai,Driess, Matthias. "Boosting homogeneous chemoselective hydrogenation of olefins mediated by a bis(silylenyl)terphenyl-nickel(0) pre-catalyst". . p. 2909 - 2915. Retrieved 2021/03/14.
• 6、 Ison, Elon A.,Lambic, Nikola S.,Sommer, Roger D.. "Synthesis and reactivity of nitridorhenium complexes incorporating the mercaptoethylsulfide (SSS) ligand". . p. 6127 - 6134. Retrieved 2020/05/25.