3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole

Base Information

• Chemical Name: 3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole
• CAS No.: 39190-09-5
• Molecular Formula: C13H19NO
• Molecular Weight: 205.3
• Hs Code.: 2934999090
• European Community (EC) Number: 254-341-7
• DSSTox Substance ID: DTXSID70959970
• Nikkaji Number: J261.330A
• Mol file: 39190-09-5.mol

Synonyms:3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole;EINECS 254-341-7;39190-09-5;3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole;SCHEMBL11802352;DTXSID70959970;UEBXVANRKDLJNF-UHFFFAOYSA-N;3-methyl-5-[2,6,6-trimethylcyclohex-2-en-1-yl]-isoxazole;3-methyl-5-[2,6,6-trimethyl-cyclohex-2-en-1-yl]-isoxazole;Isoxazole, 3-methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)-

Chemical Property of 3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole

Chemical Property:

• Vapor Pressure: 0.00362mmHg at 25°C
• Boiling Point: 290.3°Cat760mmHg
• Flash Point: 68.4°C
• PSA: 26.03000
• Density: 0.965g/cm³
• LogP: 3.83290
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.146664230
• Heavy Atom Count: 15
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCCC(C1C2=CC(=NO2)C)(C)C

Technology Process of 3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole

There total 5 articles about 3-Methyl-5-(2,6,6-trimethyl-2-cyclohexen-1-yl)isoxazole 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: 98.1%

C13H21NO2 → 3-methyl-5-[2,6,6-trimethyl-cyclohex-2-en-1-yl]-isoxazole (39190-09-5)

Guidance literature:

With hydrogenchloride; In cyclohexane; water; at 40 ℃; for 6h; Reflux;

Reference yield: 41.0%

→ 3-methyl-5-[2,6,6-trimethyl-cyclohex-2-en-1-yl]-isoxazole (39190-09-5)

Guidance literature:

Reference yield:

alpha-ionone (127-41-3,6901-97-9,14398-36-8,24190-29-2,30685-95-1,31798-12-6,52340-45-1,67529-94-6,67529-95-7) → 3-methyl-5-[2,6,6-trimethyl-cyclohex-2-en-1-yl]-isoxazole (39190-09-5)

Guidance literature:

Multi-step reaction with 3 steps

1: hydroxylamine hydrochloride; sodium acetate / water; ethanol / 3 h / 55 °C

2: dihydrogen peroxide; potassium carbonate; lithium hydroxide / methanol / 15 h / 25 °C

3: hydrogenchloride / water; cyclohexane / 6 h / 40 °C / Reflux

With hydrogenchloride; hydroxylamine hydrochloride; dihydrogen peroxide; sodium acetate; potassium carbonate; lithium hydroxide; In methanol; ethanol; cyclohexane; water;

upstream raw materials:

alpha-ionone

4'-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3'-buten-2'-ketoxime

Downstream raw materials:

α-damascone

2,6,6-trimethyl-1-[3-amino-but-2-en-1-oyl]-cyclohex-2-ene

2,3-dimethyl-5-(2,6,6-trimethyl-cyclohex-1-enyl)-isoxazolium; iodide