(113C)Cyclohexanone

Base Information

• Chemical Name: (113C)Cyclohexanone
• CAS No.: 63603-42-9
• Molecular Formula: C6H10O
• Molecular Weight: 99.1338
• European Community (EC) Number: 694-299-0
• DSSTox Substance ID: DTXSID30514640
• Wikidata: Q82375089
• Mol file: 63603-42-9.mol

Synonyms:63603-42-9;(113C)Cyclohexanone;(1-~13~C)Cyclohexanone;DTXSID30514640;Cyclohexanone-1-13C, 99 atom % 13C

Chemical Property of (113C)Cyclohexanone

Chemical Property:

• Density: 0.956 g/mL at 25 °C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 99.076519774
• Heavy Atom Count: 7
• Complexity: 68.2

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC(=O)CC1
• Isomeric SMILES: C1CC[13C](=O)CC1

Technology Process of (113C)Cyclohexanone

There total 4 articles about (113C)Cyclohexanone 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: 82.0%

-pimelic acid (78629-92-2) → -cyclohexanone (63603-42-9)

Guidance literature:

With [13C]barium carbonate; at 305 - 310 ℃;

DOI:10.1021/ja00194a011

Reference yield:

-1,5-dicyanopentane (89050-37-3) → -cyclohexanone (63603-42-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / aq. HCl / tetrahydrofuran / 6 h / Heating

2: 82 percent / BaCO₃-⁽¹³⁾C / 305 - 310 °C

With hydrogenchloride; [13C]barium carbonate; In tetrahydrofuran;

DOI:10.1021/ja00194a011

Reference yield:

[1-13C]cyclohexane (118686-91-2) → cyclohexanol-1-13C (38134-57-5) + -cyclohexanone (63603-42-9) + <2-(13)C>-cyclohexanone (90425-16-4) + <2-(13)C>-cyclohexanol (133499-74-8) + <1-(13C)>-cyclohexyl hydroperoxide (133499-70-4) + <2-(13C)>-cyclohexyl hydroperoxide (133499-71-5)

Guidance literature:

With perdeuteriopyridine; dihydrogen peroxide; iron(III) chloride; acetic acid; Product distribution; Ambient temperature; other cycloalkanes; various H₂O₂ concentration;

DOI:10.1039/c39900001787

upstream raw materials:

[1-¹³C]cyclohexane

-pimelic acid

-1,5-dicyanopentane

Downstream raw materials:

-1-methylcyclohexanol

-1-methylcyclohexene

-1,2-dibromo-1-methylcyclohexane

C₆⁽¹³⁾C₂H₁₄O₂