2-Bromo-3,5,5-trimethylcyclohex-2-EN-1-one

Base Information

• Chemical Name: 2-Bromo-3,5,5-trimethylcyclohex-2-EN-1-one
• CAS No.: 117910-76-6
• Molecular Formula: C9H13 Br O
• Molecular Weight: 217.106
• DSSTox Substance ID: DTXSID70556423
• Nikkaji Number: J726.490I
• Wikidata: Q82437967
• Mol file: 117910-76-6.mol

Synonyms:117910-76-6;2-BROMO-3,5,5-TRIMETHYLCYCLOHEX-2-EN-1-ONE;2-BROMO-3,5,5-TRIMETHYL-CYCLOHEX-2-ENONE;DTXSID70556423;AKOS015967275

Chemical Property of 2-Bromo-3,5,5-trimethylcyclohex-2-EN-1-one

Chemical Property:

• Vapor Pressure: 0.017mmHg at 25°C
• Refractive Index: 1.508
• Boiling Point: 254.7°C at 760 mmHg
• Flash Point: 54.3°C
• PSA: 17.07000
• Density: 1.315g/cm³
• LogP: 3.04440
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 216.01498
• Heavy Atom Count: 11
• Complexity: 226

Purity/Quality:

99.0% ^*data from raw suppliers

2-BROMO-3,5,5-TRIMETHYL-CYCLOHEX-2-ENONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)CC(C1)(C)C)Br

Technology Process of 2-Bromo-3,5,5-trimethylcyclohex-2-EN-1-one

There total 4 articles about 2-Bromo-3,5,5-trimethylcyclohex-2-EN-1-one 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: 95.0%

isophorone oxide (10276-21-8) → 2-bromoisophorone (117910-76-6)

Guidance literature:

With 1-carboxymethyl-3-methyl-3H-imidazolium bromide; at 60 - 65 ℃; for 1.5h;

DOI:10.1021/jo0500885

Reference yield: 88.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) → 2-bromoisophorone (117910-76-6)

Guidance literature:

With ammonium cerium(IV) nitrate; at 25 - 28 ℃; for 4h;

DOI:10.1071/CH07061

Reference yield: 19.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) → 4-bromo-3,5,5-trimethylcyclohex-2-enone (16004-91-4) + 2-bromoisophorone (117910-76-6)

Guidance literature:

With Oxone; sodium bromide; In tetrachloromethane; water; at 40 ℃;

DOI:10.1016/0040-4039(96)00295-X

upstream raw materials:

isophorone oxide

3,5,5-Trimethylcyclohex-2-en-1-one

Downstream raw materials:

3,5,5-Trimethylcyclohex-2-en-1-one