1-Chloro-3,3-dimethylbutane

Base Information

• Chemical Name: 1-Chloro-3,3-dimethylbutane
• CAS No.: 2855-08-5
• Molecular Formula: C6H13Cl
• Molecular Weight: 120.622
• Hs Code.: 2903199000
• European Community (EC) Number: 220-665-2
• NSC Number: 76580
• DSSTox Substance ID: DTXSID90182768
• Nikkaji Number: J306.783A
• Wikidata: Q72518668
• Mol file: 2855-08-5.mol

Synonyms:1-Chloro-3,3-dimethylbutane;2855-08-5;Butane, 1-chloro-3,3-dimethyl-;Neohexyl chloride;3,3-Dimethylbutyl Chloride;MFCD00018980;1-Chloro-3,3-DiMethyl-Butane;NSC76580;SCHEMBL436635;DTXSID90182768;EINECS 220-665-2;NSC 76580;NSC-76580;AKOS000121262;AS-60355;FT-0607610;EN300-21665;D95900;J-504504

Chemical Property of 1-Chloro-3,3-dimethylbutane

Chemical Property:

• Vapor Pressure: 0.00435mmHg at 25°C
• Melting Point: -35.1°C (estimate)
• Refractive Index: 1.4200
• Boiling Point: 114.4 °C at 760 mmHg
• Flash Point: 19 °C
• PSA: 0.00000
• Density: 0.867g/cm³
• LogP: 2.66140
• Water Solubility.: Not miscible or difficult to mix in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 120.0705781
• Heavy Atom Count: 7
• Complexity: 42.6

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Chloro-3,3-dimethylbutane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R11:Highly flammable.
• Hazard Codes: R11:Highly flammable.
• Statements: 11
• Safety Statements: 9-16-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)CCCl
• Uses: 1-Chloro-3,3-dimethylbutane is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.

Technology Process of 1-Chloro-3,3-dimethylbutane

There total 20 articles about 1-Chloro-3,3-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: 81.0%

1,3-dichloro-3-methylbutane (624-96-4) + dimethyldichlorotitanium(IV) (35739-70-9) → 1-chloro-3,3-dimethylbutane (2855-08-5)

Guidance literature:

Reference yield: 76.0%

ethene (74-85-1) + tertiary butyl chloride (507-20-0) → 1-chloro-3,3-dimethylbutane (2855-08-5)

Guidance literature:

With aluminium trichloride; In pentane; at -60 - -10 ℃;

DOI:10.1002/(SICI)1099-1395(199907)12:7<564::AID-POC164>3.0.CO;2-2

Reference yield: 56.0%

3,3-dimethylbutanol (624-95-3) → 1-chloro-3,3-dimethylbutane (2855-08-5)

Guidance literature:

With hydrogenchloride; zinc(II) chloride;

upstream raw materials:

ethene

tertiary butyl chloride

3,3-dimethylbutanol

isobutyryl chloride

Downstream raw materials:

2,3-dimethylbutane

4,4-dimethylvaleronitrile

2,3-Dimethyl-2-butene

tert-butylethylene

Refernces

• 1、 Carestia, Anthony M.,Ravelli, Davide,Alexanian, Erik J.. "Reagent-dictated site selectivity in intermolecular aliphatic C-H functionalizations using nitrogen-centered radicals". . p. 5360 - 5365. Retrieved 2018/06/27.
• 2、 -. "Synthesis and purification of 3,3-dimethylbutyraldehyde via oxidation of 1-chloro-3,3-dimethylbutane with dimethyl sulfoxide". . . Retrieved 2008/06/13.