1,6-Diaminohexane-1,1,6,6-d4

Base Information

• Chemical Name: 1,6-Diaminohexane-1,1,6,6-d4
• CAS No.: 115797-49-4
• Molecular Formula: C₆H₁₆N₂
• Molecular Weight: 120.175
• European Community (EC) Number: 693-897-9
• DSSTox Substance ID: DTXSID10442316
• Wikidata: Q82259528
• Mol file: 115797-49-4.mol

Synonyms:1,6-Diaminohexane-1,1,6,6-d4;115797-49-4;1,1,6,6-tetradeuteriohexane-1,6-diamine;1,6-Diamino(hexane-1,1,6,6-d4);1,6-Hexane-1,1,6,6-d4-diamine (9CI);1,6-Hexane-1,1,6,6-d4-diamine;DTXSID10442316;1,6-Diaminohexane-1,1,6,6-d4, 98 atom % D;J-003325

Chemical Property of 1,6-Diaminohexane-1,1,6,6-d4

Chemical Property:

• Melting Point: 42-45 °C(lit.)
• Boiling Point: 204-205 °C(lit.)
• PSA: 52.04000
• LogP: 1.86480
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 120.156455503
• Heavy Atom Count: 8
• Complexity: 31.5

Purity/Quality:

95% ^*data from raw suppliers

1,6-Hexane-1,1,6,6-d4-diamine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 21/22-34-37
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCN)CCN
• Isomeric SMILES: [2H]C([2H])(CCCCC([2H])([2H])N)N
• General Description: 1,6-DIAMINO(HEXANE-1,1,6,6-D4) is a deuterated form of 1,6-hexanediamine, where the hydrogen atoms at the 1 and 6 positions are replaced by deuterium (D). 1,6-DIAMINO(HEXANE-1,1,6,6-D4) can be synthesized through ultrasound-assisted reduction of cyanides using Cu-Al alloy in NaOD-D₂O and THF, resulting in high deuterium incorporation. Alternatively, ruthenium-catalyzed deuterium labeling in D₂O can regioselectively introduce deuterium at the α-positions of primary amines, providing another route to obtain this deuterated diamine.

Technology Process of 1,6-Diaminohexane-1,1,6,6-d4

There total 2 articles about 1,6-Diaminohexane-1,1,6,6-d4 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:

1,6-Hexanediamine (124-09-4) → C6H8(2)H8N2 + C6H10(2)H6N2 + 1,6-<1,1,6,6-2H4>diaminohexane (115797-49-4)

Guidance literature:

With water-d2; tris(triphenylphosphine)ruthenium(II) chloride; at 150 ℃; for 0.5h; under 7600 Torr; microwave irradiation;

DOI:10.1246/cl.2005.192

Reference yield:

hexanedinitrile (111-69-3) → 1,6-<1,1,6,6-2H4>diaminohexane (115797-49-4)

Guidance literature:

With deuteriated sodium hydroxide; copper aluminum; water-d2; In tetrahydrofuran; for 1h; Ambient temperature; Irradiation;

DOI:10.1002/(SICI)1099-1344(199604)38:4<385::AID-JLCR851>3.0.CO;2-X

Reference yield:

1,6-<1,1,6,6-2H4>diaminohexane (115797-49-4) + phenyl isocyanate (103-71-9) → 1,6-[1,1,6,6-2H4]-bis-(N-phenylureid)hexane

Guidance literature:

Yield given;

DOI:10.1002/(SICI)1099-1344(199604)38:4<385::AID-JLCR851>3.0.CO;2-X

upstream raw materials:

hexanedinitrile

1,6-Hexanediamine