1,4-Cyclohexanedione-d8

Base Information

• Chemical Name: 1,4-Cyclohexanedione-d8
• CAS No.: 23034-25-5
• Molecular Formula: C6H8O2
• Molecular Weight: 120.065
• DSSTox Substance ID: DTXSID30434031
• Wikidata: Q82248330
• Mol file: 23034-25-5.mol

Synonyms:1,4-Cyclohexanedione-d8;23034-25-5;2,2,3,3,5,5,6,6-octadeuteriocyclohexane-1,4-dione;DTXSID30434031

Chemical Property of 1,4-Cyclohexanedione-d8

Chemical Property:

• PSA: 34.14000
• LogP: 0.69860
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 120.102643461
• Heavy Atom Count: 8
• Complexity: 98.5

Purity/Quality:

98% ^*data from raw suppliers

1,4-Cyclohexanedione-d8 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)CCC1=O
• Isomeric SMILES: [2H]C1(C(=O)C(C(C(=O)C1([2H])[2H])([2H])[2H])([2H])[2H])[2H]
• General Description: 1,4-Cyclohexanedione is a cyclic diketone with a six-membered ring structure, where two carbonyl groups are positioned at the 1 and 4 carbon atoms. It is a versatile intermediate in organic synthesis, often used in the preparation of pharmaceuticals, agrochemicals, and other fine chemicals. The deuterated form, 1,4-Cyclohexanedione-d8, is isotopically labeled and commonly employed in mechanistic studies or as an internal standard in mass spectrometry due to its enhanced stability and detectability. 1,4-Cyclohexanedione's reactivity is influenced by the electron-withdrawing nature of the carbonyl groups, making it useful in condensation, reduction, and cyclization reactions.

Technology Process of 1,4-Cyclohexanedione-d8

There total 3 articles about 1,4-Cyclohexanedione-d8 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: 56.0%

1,4-Cyclohexanedione (637-88-7) → [D8]1,4-cyclohexanedione (23034-25-5)

Guidance literature:

With phosphorus pentachloride; water-d2; at 60 - 65 ℃;

DOI:10.1002/anie.200600313

Reference yield:

1,4-Cyclohexanedione (637-88-7) → [D8]1,4-cyclohexanedione (23034-25-5) + cyclohexane-1,4-dione-d7 (97135-86-9)

Guidance literature:

With deuteriated sodium hydroxide; In water-d2; for 2h; Product distribution; Ambient temperature;

DOI:10.1021/ja00306a023

Reference yield:

→ [D8]1,4-cyclohexanedione (23034-25-5)

Guidance literature:

Ccylohexan-1,4-dion, D2O;

DOI:10.1021/jo00941a029

upstream raw materials:

1,4-Cyclohexanedione

Downstream raw materials:

1,4-cyclohexanediol-d12

1,2,3,4,5,5,6,6-octadeuteriocyclohexa-1,3-diene

[1,1,2,2,4,4,5,5-D₈]cyclohexane

[2,2,3,3,5,5,6,6-D₈]1,4-cyclohexanediol di(para-toluenesulfonate)