Cyclopentanone (1-13C)

Base Information

• Chemical Name: Cyclopentanone (1-13C)
• CAS No.: 68488-80-2
• Molecular Formula: C₅H₈O
• Molecular Weight: 85.1069
• European Community (EC) Number: 685-180-4
• Mol file: 68488-80-2.mol

Synonyms:CYCLOPENTANONE (1-13C);(113C)cyclopentanone;cyclopentanone-113c;68488-80-2;Cyclopentanone(1-13c)

Chemical Property of Cyclopentanone (1-13C)

Chemical Property:

• Melting Point: -51 °C(lit.)
• Boiling Point: 130-131 °C(lit.)
• Flash Point: 87 °F
• PSA: 17.07000
• Density: 0.962 g/mL at 25 °C
• LogP: 1.12950
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 85.060869710
• Heavy Atom Count: 6
• Complexity: 58.3

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/38
• Safety Statements: 23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C1
• Isomeric SMILES: C1CC[13C](=O)C1

Technology Process of Cyclopentanone (1-13C)

There total 2 articles about Cyclopentanone (1-13C) 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-(13)C2>adipic acid (133954-44-6) → cyclopentanone-(13)CO (68488-80-2)

Guidance literature:

potassium fluoride; at 280 - 310 ℃; for 3h; Yield given;

DOI:10.1021/ac00053a009

Reference yield:

<1,6-(13)C2>-adiponitrile (109432-72-6) → cyclopentanone-(13)CO (68488-80-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) conc. HCl, 2) H₂O / 1) 50 deg C, 1 h, 2) reflux, 3 h

2: KF / 3 h / 280 - 310 °C

With hydrogenchloride; water; potassium fluoride;

DOI:10.1021/ac00053a009

Reference yield:

W(OC6H(phenyl)3-η6-phenyl)(OC6H(phenyl)4-2,3,5,6)(η1-dppm) + cyclopentanone-(13)CO (68488-80-2) → [W(O(13)CC4H8)(O(13)CC4H8C6H4C6H(C6H5)3O)(OC6H(C6H5)4)]

Guidance literature:

In benzene-d6; NMR monitoring;

DOI:10.1039/cc9960002013

upstream raw materials:

<1,6-(13)C2>adipic acid

<1,6-(13)C2>-adiponitrile

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