Isobutane

Base Information

• Chemical Name: Isobutane
• CAS No.: 13183-68-1
• Deprecated CAS: 100494-20-0,70357-15-2,1326305-81-0,70357-15-2
• Molecular Formula: C4H9D
• Molecular Weight: 59.1155
• European Community (EC) Number: 200-857-2,693-262-6
• ICSC Number: 0901
• UN Number: 1969,1075
• UNII: BXR49TP611
• DSSTox Substance ID: DTXSID1026401
• Nikkaji Number: J4.159I
• Wikipedia: Isobutane
• Wikidata: Q407225,Q82945424,Q83036171
• NCI Thesaurus Code: C65972
• RXCUI: 1363040
• ChEMBL ID: CHEMBL2106398
• Mol file: 13183-68-1.mol

Synonyms:Butanes;Isobutane;Isobutanes

Chemical Property of Isobutane

Chemical Property:

• Vapor Pressure: 1536 mm Hg ( 21 °C)
• Melting Point: −160 °C(lit.)
• Refractive Index: 1.352
• Boiling Point: 12 °C(lit.)
• Flash Point: -83°C
• PSA: 0.00000
• Density: 0.622 g/cm³
• LogP: 1.66230
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 58.078250319
• Heavy Atom Count: 4
• Complexity: 4.8
• Transport DOT Label: Flammable Gas

Purity/Quality:

99% ^*data from raw suppliers

2-Methylpropane-2-d1(gas) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F,F+
• Statements: 11-12
• Safety Statements: 16-33-36-38

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CC(C)C
• Inhalation Risk: A harmful concentration of this gas in the air will be reached very quickly on loss of containment.
• Effects of Short Term Exposure: Rapid evaporation of the liquid may cause frostbite. The substance may cause effects on the cardiovascular system. This may result in impaired functions and respiratory failure. Exposure at high levels could cause death.

Technology Process of Isobutane

There total 7 articles about Isobutane 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: 27.0%

tert-butylmagnesium chloride (677-22-5) → 2-methylpropane-2-d1 (13183-68-1)

Guidance literature:

With water-d2; In tetrahydrofuran; Heating;

DOI:10.1002/(SICI)1099-1344(199911)42:11<1023::AID-JLCR257>3.0.CO;2-G

Reference yield:

(η5-pentamethylcyclopentadienyl)2(zirconium)(D)(CH2CD(CH3)2) (67108-87-6) + (η5-pentamethylcyclopentadienyl)2(zirconium)(H)(iosbutyl)2 (67108-86-5) → Isobutane (75-28-5,40921-86-6) + 2-methylpropane-2-d1 (13183-68-1) + isobutane-d1 (50463-25-7) + isobutane-d2 (65087-62-9)

Guidance literature:

In toluene; Irradiation (UV/VIS); 0°C;

Reference yield:

(dideuteriomethylene)triphenylphosphorane (123499-10-5) + tert.-butyl lithium (594-19-4) → 2-methylpropane-2-d1 (13183-68-1) + C19H14(2)H2LiP

Guidance literature:

With tert.-butyl lithium; In 1,2-dimethoxyethane; at -78 ℃;

DOI:10.1016/S0040-4039(00)00857-1

upstream raw materials:

tert-butylmagnesium chloride

tertiary butyl chloride

Isobutane

(dideuteriomethylene)triphenylphosphorane

Downstream raw materials:

methane

Monodeuteromethan

ethene

ethylene-d1

Refernces

• 1、 Mc Alister et al.. "". . p. 5966. Retrieved 1978.
• 2、 Russell. "-". . p. 4997,4998. Retrieved 1958.
• 3、 Korth, Karsten,Sundermeyer, J?rg. "Interaction of t-butyllithium and triphenylmethylenephosphoranes". . p. 5461 - 5464. Retrieved 2007/10/03.
• 4、 Miller, Frederick D.,Sanner, Robert D.. "Activation of benzene carbon-hydrogen bonds via photolysis or thermolysis of (η5-C5Me5)2Zr(alkyl)H. Isolation of (η5-C5Me5)2Zr(C 6H5)H and its conversion to a complex containing a tetramethylfulvene ligand". . p. 818 - 825. Retrieved 2008/10/08.