1,2-Cycloheptanedione

Base Information

• Chemical Name: 1,2-Cycloheptanedione
• CAS No.: 3008-39-7
• Molecular Formula: C7H10 O2
• Molecular Weight: 126.155
• Hs Code.: 2914299000
• European Community (EC) Number: 221-121-7
• DSSTox Substance ID: DTXSID9062778
• Nikkaji Number: J80.613G
• Wikidata: Q81990259
• Mol file: 3008-39-7.mol

Synonyms:1,2-Cycloheptanedione;cycloheptane-1,2-dione;3008-39-7;EINECS 221-121-7;cycloheptadione;SCHEMBL1552637;DTXSID9062778;MFCD00046507;AKOS006272623;SY274002;CS-0242867;E85735;EN300-256325

Chemical Property of 1,2-Cycloheptanedione

Chemical Property:

• Vapor Pressure: 0.157mmHg at 25°C
• Melting Point: -40°C
• Refractive Index: 1.4689 (estimate)
• Boiling Point: 214.3°Cat760mmHg
• Flash Point: 77°C
• PSA: 34.14000
• Density: 1.076g/cm³
• LogP: 1.08870
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

98%Min ^*data from raw suppliers

1,2-Cycloheptanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(=O)C(=O)CC1
• Uses: 1,2-Cycloheptanedione is a reagent in the synthesis of 3,3’-Polymethylene-2,2’-bibenzo[b]-1,10-phenanthrolines.

Technology Process of 1,2-Cycloheptanedione

There total 16 articles about 1,2-Cycloheptanedione 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: 79.0%

1,4-dioxaspiro<4,6>undecan-6-one (89874-32-8) → cycloheptane-1,2-dione (3008-39-7)

Guidance literature:

With sulfuric acid; silica gel; In dichloromethane; for 24h; Ambient temperature;

DOI:10.1016/S0040-4039(00)95779-4

Reference yield: 70.0%

2-(methylthio)cycloheptanone (52190-36-0) → cycloheptane-1,2-dione (3008-39-7)

Guidance literature:

With CuCl₂-CuO; In water; acetone; at 35 ℃; for 1h;

DOI:10.1016/S0040-4039(00)98629-5

Reference yield: 10.6%

cycloheptanone (502-42-1) → cycloheptane-1,2-dione (3008-39-7)

Guidance literature:

With selenium(IV) oxide; In ethanol; at 88 ℃; for 5h;

upstream raw materials:

2,3-dioxo-cycloheptane-1,4-dicarboxylic acid diethyl ester

cycloheptanone

2-(methylthio)cycloheptanone

1,4-dioxaspiro<4,6>undecan-6-one

Downstream raw materials:

4-Benzoyl-6,7,8,9-tetrahydro-1,3-diphenyl-5H-benzocyclohepten-5-on

2-((S)-2-Methoxymethyl-pyrrolidin-1-yl)-cyclohept-2-enone

3-(p-Tolyl)-6,7,8,9-tetrahydro-5H-cyclohepta-1,2,4-triazin

6,7,8,9-Tetrahydro-4-(4-methyl-benzoyl)-1-(4-methyl-phenyl)-3-phenyl-5H-benzocyclohepten-5-on

Refernces

• 1、 Kumar et al.. "". . p. 863,864. Retrieved 1975.
• 2、 Chai, Wen,Takeda, Akihiro,Hara, Makoto,Ji, Shun-Jun,Horiuchi, C. Akira. "Photo-irradiation of α-halo carbonyl compounds: A novel synthesis of α-hydroxy- and α,α′-dihydroxyketones". . p. 2453 - 2463. Retrieved 2007/10/03.
• 3、 Horiuchi, C. Akira,Takeda, Akinori,Chai, Wen,Ohwada, Kishoh,Ji, Shun-Jun,Takahashi, T. Tomoyoshi. "A novel synthesis of α-hydroxy- and α,α′- dihydroxyketone from α-iodo and α,α′-diiodo ketone using photoirradiation". . p. 9307 - 9311. Retrieved 2007/10/03.