4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl acetate

Base Information

• Chemical Name: 4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl acetate
• CAS No.: 19019-49-9
• Molecular Formula: C11H16O3
• Molecular Weight: 196.246
• NSC Number: 110674
• DSSTox Substance ID: DTXSID40296647
• Nikkaji Number: J2.037.410A
• Mol file: 19019-49-9.mol

Synonyms:19019-49-9;4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl acetate;NSC110674;DTXSID40296647;NSC-110674

Chemical Property of 4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl acetate

Chemical Property:

• Vapor Pressure: 0.00803mmHg at 25°C
• Boiling Point: 267.7°Cat760mmHg
• Flash Point: 112.1°C
• Density: 1.05g/cm³
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 196.109944368
• Heavy Atom Count: 14
• Complexity: 300

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl acetate

There total 9 articles about 4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl acetate 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: 100.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + acetic acid (64-19-7,77671-22-8) → (+/-)-6-acetoxy-3,3,5-trimethylcyclohex-2-en-1-one (19019-49-9)

Guidance literature:

acetic acid; With potassium permanganate; acetic anhydride; In benzene; at 85 ℃; for 0.5h;

3,5,5-Trimethylcyclohex-2-en-1-one; In benzene; at 85 ℃; Temperature;

DOI:10.1021/jo500915r

Reference yield: 99.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + manganese triacetate (638-38-0,993-02-2,2180-18-9,15411-95-7,22981-23-3,27004-39-3) → (+/-)-6-acetoxy-3,3,5-trimethylcyclohex-2-en-1-one (19019-49-9)

Guidance literature:

With acetic acid; In benzene; for 7h; Heating;

DOI:10.1016/j.tet.2004.02.039

Reference yield: 68.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + Mangantriacetat → (+/-)-6-acetoxy-3,3,5-trimethylcyclohex-2-en-1-one (19019-49-9)

Guidance literature:

In benzene; for 10h; Heating;

DOI:10.1021/jo00060a040

upstream raw materials:

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

lead(IV) tetraacetate

6-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one

acetic anhydride

Downstream raw materials:

6-hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one

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

2,2,4-trimethylcyclopentan-1-one