Adamantane-d16

Base Information

• Chemical Name: Adamantane-d16
• CAS No.: 30470-60-1
• Molecular Formula: C10D16
• Molecular Weight: 152.11
• DSSTox Substance ID: DTXSID90481581
• Nikkaji Number: J969.390D
• Wikidata: Q82317067
• Mol file: 30470-60-1.mol

Synonyms:Adamantane-d16;30470-60-1;perdeuteroadamantane;1,2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-hexadecadeuterioadamantane;(?H??)adamantane;HY-N2427S;DTXSID90481581;Adamantane-d16, 98 atom % D;CS-0375768;D98010;A935863

Chemical Property of Adamantane-d16

Chemical Property:

• Melting Point: 209-212 °C (subl.)(lit.)
• PSA: 0.00000
• LogP: 2.83260
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 152.225628446
• Heavy Atom Count: 10
• Complexity: 75.1

Purity/Quality:

99%, ^*data from raw suppliers

Adamantane-d16 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1C2CC3CC1CC(C2)C3
• Isomeric SMILES: [2H]C1(C2(C(C3(C(C1(C(C(C2([2H])[2H])(C3([2H])[2H])[2H])([2H])[2H])[2H])([2H])[2H])[2H])([2H])[2H])[2H])[2H]
• Uses: Labeled Adamantane, intended for use as an internal standard for the quantification of Adamantane by GC- or LC-mass spectrometry. Adamantane-d16 is used in the fast catalytic hydroxylation of hydrocarbons with ruthenium porphyrins. Unlabeled adamantane derivatives have been used to treat influenza, as well as serve as NMDA receptor channel blockers for a wide range of pharmaceutical application.

Technology Process of Adamantane-d16

There total 2 articles about Adamantane-d16 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: 99.0%

adamantane (281-23-2) → adamantane-d16 (30470-60-1)

Guidance literature:

With d8-isopropanol; 5% rhodium-on-charcoal; 10% Pt/activated carbon; water-d2; at 120 ℃; for 24h; Sealed tube;

DOI:10.1039/c4ra16386a

Reference yield:

→ adamantane-d16 (30470-60-1)

Guidance literature:

DOI:10.1016/S0040-4039(01)96374-9

Reference yield: 86.0%

adamantane (281-23-2) + adamantane-d16 (30470-60-1) + acetic acid (64-19-7,77671-22-8) → 1-chloroadamantane (935-56-8) + 1-acetyloxyadamantane (22635-62-7) + C12H3(2)H15O2 + C10(2)H15Cl (352431-55-1)

Guidance literature:

With N-chloro-succinimide; dibenzoyl peroxide; at 180 ℃; for 1h;

DOI:10.1021/acscatal.7b04397

upstream raw materials:

adamantane

Downstream raw materials:

1-chloroadamantane

1-acetyloxyadamantane

C₁₀⁽²⁾H₁₅Cl

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