Butane-1,1,1,4,4,4-d6

Base Information

• Chemical Name: Butane-1,1,1,4,4,4-d6
• CAS No.: 13183-67-0
• Molecular Formula: C4H4 D6
• Molecular Weight: 64.0758
• European Community (EC) Number: 693-232-2
• DSSTox Substance ID: DTXSID50583919
• Nikkaji Number: J3.255.026F
• Wikidata: Q82475530
• Mol file: 13183-67-0.mol

Synonyms:Butane-1,1,1,4,4,4-d6;13183-67-0;1,1,1,4,4,4-hexadeuteriobutane;(1,1,1,4,4,4-~2~H_6_)Butane;DTXSID50583919;AKOS022180691;Butane-1,1,1,4,4,4-d6, 98 atom % D;J-006064

Chemical Property of Butane-1,1,1,4,4,4-d6

Chemical Property:

• Vapor Pressure: 51.6 psi ( 37.7 °C)
• Melting Point: −138 °C(lit.)
• Refractive Index: 1.354
• Boiling Point: −0.5 °C(lit.)
• PSA: 0.00000
• Density: 0.678g/cm³
• LogP: 1.80640
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 64.115910795
• Heavy Atom Count: 4
• Complexity: 2

Purity/Quality:

Butane-1,1,1,4,4,4-d6 98 atom % D ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xi,F+
• Statements: 11-36/37-12
• Safety Statements: 16-26-33-38

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC
• Isomeric SMILES: [2H]C([2H])([2H])CCC([2H])([2H])[2H]

Technology Process of Butane-1,1,1,4,4,4-d6

There total 1 articles about Butane-1,1,1,4,4,4-d6 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:

→ n-butane-1,1,1,4,4,4-d6 (13183-67-0)

Guidance literature:

1,4-Butan-1,1,4,4-d(4)-ditosylat, LiAlD4;

DOI:10.1021/ja00770a028

Reference yield:

n-butane-1,1,1,4,4,4-d6 (13183-67-0) → methane (558-20-3) + ethylene-d3 (2680-01-5) + 1,1,4,4,4-pentadeuterio-but-1-ene (36789-12-5)

Guidance literature:

With chromium oxide cation; Product distribution; Mechanism;

DOI:10.1021/ja00284a011

Reference yield:

n-butane-1,1,1,4,4,4-d6 (13183-67-0) → methane-d2 (676-55-1) + Monodeuteromethan (676-49-3) + methane-d3 (676-80-2) + ethene (74-85-1) + methane (558-20-3) + ethylene-d3 (2680-01-5)

Guidance literature:

With titanium⁽¹⁺⁾; Product distribution; reaction with V⁺ also investigated;

DOI:10.1021/ja00284a012

Downstream raw materials:

methane-d2

Monodeuteromethan

methane-d3

ethene