2-Cyclohexen-1-one, 3,6,6-trimethyl-

Base Information

• Chemical Name: 2-Cyclohexen-1-one, 3,6,6-trimethyl-
• CAS No.: 23438-77-9
• Molecular Formula: C9H14 O
• Molecular Weight: 138.21
• Hs Code.: 2914299000
• NSC Number: 246156
• DSSTox Substance ID: DTXSID10177994
• Nikkaji Number: J2.285C
• Wikidata: Q83048339
• Mol file: 23438-77-9.mol

Synonyms:2-Cyclohexen-1-one, 3,6,6-trimethyl-;23438-77-9;3,6,6-trimethylcyclohex-2-en-1-one;NSC246156;3,6,6-Trimethyl-2-cyclohexen-1-one;SCHEMBL959235;DKUDUXARZQESDM-UHFFFAOYSA-;DTXSID10177994;3,6,6-trimethyl-2-cyclohexenone;NSC 246156;NSC-246156;InChI=1/C9H14O/c1-7-4-5-9(2,3)8(10)6-7/h6H,4-5H2,1-3H3

Chemical Property of 2-Cyclohexen-1-one, 3,6,6-trimethyl-

Chemical Property:

• Vapor Pressure: 0.389mmHg at 25°C
• Refractive Index: 1.4798 (estimate)
• Boiling Point: 196.9°Cat760mmHg
• Flash Point: 75.7°C
• PSA: 17.07000
• Density: 0.905g/cm³
• LogP: 2.32180
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.104465066
• Heavy Atom Count: 10
• Complexity: 187

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyclohexen-1-one, 3,6,6-trimethyl-

There total 30 articles about 2-Cyclohexen-1-one, 3,6,6-trimethyl- 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%

(1,4,4-trimethylcyclohex-2-en-1-ol) (60934-84-1) → 3,6,6-trimethyl-2-cyclohexen-1-one (23438-77-9)

Guidance literature:

With pyridinium chlorochromate; In dichloromethane; for 2h;

DOI:10.1002/chem.201702680

Reference yield: 66.0%

3-methyl-butan-2-one (563-80-4) + methyl vinyl ketone (78-94-4,25038-87-3) → 3,6,6-trimethyl-2-cyclohexen-1-one (23438-77-9) + Isocampherphoron (17299-41-1)

Guidance literature:

With toluene-4-sulfonic acid; for 10h; Yields of byproduct given; Heating;

Reference yield: 60.0%

phenyl 3-(2,2-dimethylcyclopropyl)but-2(E)-enyl selenoate (188620-91-9) → 3,6,6-trimethyl-2-cyclohexen-1-one (23438-77-9)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 2h; Heating;

DOI:10.1055/s-1997-708

upstream raw materials:

6-dichloromethyl-3,6-dimethyl-cyclohex-2-enone

2,2,5-trimethyl-cyclohex-3-enone

4,4-dimethylcyclohexenone

methyllithium

Downstream raw materials:

2,2,5-trimethylcyclohexanone

2,2,5-Trimethyl-cyclohexanol

3,6,6-Trimethylcyclohex-2-enthion

2,5-Dimethylphenol

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