Cyclohexane-d12

Base Information

• Chemical Name: Cyclohexane-d12
• CAS No.: 1735-17-7
• Molecular Formula: C6D12
• Molecular Weight: 96.066
• Hs Code.: 29021100
• European Community (EC) Number: 217-077-3
• DSSTox Substance ID: DTXSID80169624
• Nikkaji Number: J95.386E
• Wikidata: Q83039338
• Mol file: 1735-17-7.mol

Synonyms:Cyclohexane-d12;1735-17-7;(2H12)Cyclohexane;1,1,2,2,3,3,4,4,5,5,6,6-dodecadeuteriocyclohexane;Cyclohexane D12 >99.5%;Cyclohexane, d12;EINECS 217-077-3;[2H12]cyclohexane;CYCLOHEXANE-1,1,2,2,3,3,4,4,5,5,6,6-D12;MFCD00044212;Cyclohexane-d12, >=99.6 atom % D;Cyclohexane #;(?H??)cyclohexane;DTXSID80169624;C6D12;C6-D12;Cyclohexane-d12, 99.5 atom % D;AKOS015903944;AS-80518;D98913;J-010915

Chemical Property of Cyclohexane-d12

Chemical Property:

• Appearance/Colour: Colourless liquid with mild odour
• Vapor Pressure: 93.7mmHg at 25°C
• Melting Point: 6.5 °C
• Refractive Index: n20/D 1.421(lit.)
• Boiling Point: 80.719 °C at 760 mmHg
• Flash Point: −1 °F
• PSA: 0.00000
• Density: 0.791 g/cm³
• LogP: 2.34060
• Storage Temp.: Flammables area
• Solubility.: 55mg/l insoluble
• Water Solubility.: Insoluble in water.
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 96.169221334
• Heavy Atom Count: 6
• Complexity: 15.5

Purity/Quality:

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

Cyclohexane-d12 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xn, N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62-51

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: C1CCCCC1
• Isomeric SMILES: [2H]C1(C(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]
• Uses: It is a common?solvent?used in?NMR spectroscopy.

Technology Process of Cyclohexane-d12

There total 10 articles about Cyclohexane-d12 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:

Cyclohexane-d12 (1735-17-7) + cycloheptane cation → cycloheptane (291-64-5) + deuterio-cyclohexane-d12 cation (1735-17-7)

Guidance literature:

at 61.9 ℃; Equilibrium constant; Irradiation;

DOI:10.1021/j100215a030

Reference yield:

Cyclohexane-d12 (1735-17-7) + cyclohexane cation (110-82-7) → cyclohexane (110-82-7,25012-93-5) + deuterio-cyclohexane-d12 cation (1735-17-7)

Guidance literature:

at 47.9 ℃; Thermodynamic data; Equilibrium constant; ΔH⁰, ΔS⁰, ΔG⁰;

DOI:10.1021/ja00408a011

Reference yield:

benzene-d6 (1076-43-3) → Cyclohexane-d12 (1735-17-7)

Guidance literature:

With nickel catalysts; deuterium; at 180 ℃;

DOI:10.1063/1.1750673

upstream raw materials:

benzene-d6

cyclohexane

deuterio-n-heptane-d₁₆

cycloheptane

Downstream raw materials:

(2-cyclohexyl-ethyl)-benzene

1,2-¹³C-benzoin

13C,²H>benzaldehyde

3-Cyclohexylpropionsaeure-phenylester

Refernces

• 1、 Langseth,Bak. "-". . p. 403,404. Retrieved 1940.
• 2、 Youngs, Tristan G. A.,Manyar, Haresh,Bowron, Daniel T.,Gladden, Lynn F.,Hardacre, Christopher. "Probing chemistry and kinetics of reactions in heterogeneous catalysts". . p. 3484 - 3489. Retrieved 2013/11/19.
• 3、 Gentle, T. M.,Grassian, V. H.,Klarup, D. G.,Muetterties, E. L.. "Catalytic Chemistry of Palladium Surfaces under Ultrahigh Vacuum Conditions". . p. 6766 - 6767. Retrieved 2007/10/02.