Cyclopentanone-2,2,5,5-d4

Base Information

• Chemical Name: Cyclopentanone-2,2,5,5-d4
• CAS No.: 3997-89-5
• Molecular Formula: C₅H₈O
• Molecular Weight: 88.0862
• European Community (EC) Number: 680-706-9
• DSSTox Substance ID: DTXSID90583872
• Nikkaji Number: J150.682J
• Wikidata: Q63392085
• Mol file: 3997-89-5.mol

Synonyms:Cyclopentanone-2,2,5,5-d4;3997-89-5;2,2,5,5-tetradeuteriocyclopentan-1-one;CYCLOPENTANONE (2,2,5,5-D4);DTXSID90583872;Cyclopentan-1-one-2,2,5,5-d4;MFCD00190415;AKOS015915610;Cyclopentanone-2,2,5,5-d4, 98 atom % D;D99678;A935352;Q63392085

Chemical Property of Cyclopentanone-2,2,5,5-d4

Chemical Property:

• Melting Point: −51 °C(lit.)
• Refractive Index: n20/D 1.437(lit.)
• Boiling Point: 130-131 °C(lit.)
• Flash Point: 87 °F
• PSA: 17.07000
• Density: 0.996 g/mL at 25 °C
• LogP: 1.12950
• Sensitive.: Air Sensitive
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 88.082621858
• Heavy Atom Count: 6
• Complexity: 58.3

Purity/Quality:

99%, ^*data from raw suppliers

Cyclopentanone-2,2,5,5-d4, 95% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 10-20/21/22-36/37-41
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C1
• Isomeric SMILES: [2H]C1(CCC(C1=O)([2H])[2H])[2H]
• Uses: Cyclopentanone-2,2,5,5-d4 (CAS# 3997-89-5) is a useful isotopically labeled research compound.

Technology Process of Cyclopentanone-2,2,5,5-d4

There total 3 articles about Cyclopentanone-2,2,5,5-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: 91.0%

cyclopentanone (120-92-3) → cyclopentanone-2,2,5,5-d4 (3997-89-5)

Guidance literature:

With water-d2; sodium carbonate; at 20 ℃;

DOI:10.1021/acs.orglett.5b01983

Reference yield:

1,4-dioxaspiro[4.4]nonane (176-32-9) → cyclopentanone-2,2,5,5-d4 (3997-89-5)

Guidance literature:

With D₂₀; at 225 ℃; for 0.5h; Yield given;

DOI:10.1021/jo00090a030

Reference yield:

→ cyclopentanone-2,2,5,5-d4 (3997-89-5)

Guidance literature:

Cyclopentanon, K2CO3/D2O;

DOI:10.1016/0022-2860(74)80091-8

upstream raw materials:

cyclopentanone

1,4-dioxaspiro[4.4]nonane

Downstream raw materials:

phenyl-(2,2,5,5-tetradeuterio-cyclopentyl)-ketone

1-cyclopentanol-1,2,2,5,5,-d5 tosylate

toluene-4-sulfonic acid-(2,2,5,5-tetradeuterio-cyclopentyl ester)