2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)-

Base Information

• Chemical Name: 2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)-
• CAS No.: 18940-21-1
• Molecular Formula: C14H17NO
• Molecular Weight: 215.295
• Hs Code.: 2922399090
• DSSTox Substance ID: DTXSID40172351
• Nikkaji Number: J433.108G
• Wikidata: Q83042452
• ChEMBL ID: CHEMBL301033,CHEMBL3213882
• Mol file: 18940-21-1.mol

Synonyms:18940-21-1;3-anilino-5,5-dimethyl-2-cyclohexen-1-one;5,5-dimethyl-3-(phenylamino)cyclohex-2-en-1-one;2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)-;3-anilino-5,5-dimethylcyclohex-2-en-1-one;BRN 2097764;5,5-Dimethyl-3-(phenylamino)-2-cyclohexen-1-one;5,5-dimethyl-3-(phenylamino)cyclohex-2-enone;3-12-00-00341 (Beilstein Handbook Reference);ChemDiv3_002630;MLS000779838;SCHEMBL486053;CHEMBL301033;CHEMBL3213882;DTXSID40172351;HMS1480H12;HMS2800N07;MFCD00128479;STL360586;AKOS001651996;CCG-110519;MS-6301;3-Anilino-5,5-dimethyl-2-cyclohexenone;3-Anilino-5,5-dimethylcyclohex-2-enone;NCGC00246420-01;LS-57569;SMR000420030;5,5-dimethyl-3-anilinocyclohex-2-en-1-one;CS-0318362;5,5-Dimethyl-3-anilino-2-cyclohexene-1-one;5,5-Dimethyl-3-phenylamino-cyclohex-2-enone;3-Phenylamino-5,5-dimethyl-2-cyclohexen-1-one;5,5-dimethyl-3-phenylamino-2-cyclohexen-1-one;SR-01000479702;SR-01000479702-1;BRD-K99717719-001-01-6

Chemical Property of 2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)-

Chemical Property:

• Vapor Pressure: 0.000154mmHg at 25°C
• Boiling Point: 331.6°C at 760 mmHg
• Flash Point: 123.9°C
• PSA: 29.10000
• Density: 1.089g/cm³
• LogP: 3.44450
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.131014166
• Heavy Atom Count: 16
• Complexity: 298

Purity/Quality:

99% ^*data from raw suppliers

3-Anilino-5,5-dimethyl-2-cyclohexen-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=CC(=O)C1)NC2=CC=CC=C2)C

Technology Process of 2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)-

There total 14 articles about 2-Cyclohexen-1-one, 5,5-dimethyl-3-(phenylamino)- 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%

hydroquinone aniline (1:2) + dimedone (126-81-8) → 5,5-dimethyl-3-(phenylamino)cyclohex-2-en-1-one (18940-21-1)

Guidance literature:

at 70 ℃; for 1h;

Reference yield: 99.0%

dimedone (126-81-8) + aniline (62-53-3) → 5,5-dimethyl-3-(phenylamino)cyclohex-2-en-1-one (18940-21-1)

Guidance literature:

With fibrous nano silica sulfuric acid; In neat (no solvent); at 80 ℃; for 0.0166667h; Green chemistry;

DOI:10.1007/s10562-013-1190-4

Reference yield: 93.0%

1-amino-5,5-dimethylcyclohexen-3-one (873-95-0) + chlorobenzene (108-90-7) → 5,5-dimethyl-3-(phenylamino)cyclohex-2-en-1-one (18940-21-1)

Guidance literature:

With tris(dibenzylideneacetone)dipalladium ⁽⁰⁾; caesium carbonate; DavePhos; In tetrahydrofuran; at 80 ℃; for 14h;

DOI:10.1021/ol000031z

upstream raw materials:

dimedone

aniline

5,5-dimethyl-2-(N-morpholinomethyl)-3-anilino-2-cyclohexen-1-one

3-Anilino-2-dimethylaminomethyl-5,5-dimethyl-2-cyclohexen-1-on

Downstream raw materials:

3-anilino-5,5-dimethyl-cyclohex-2-enone-phenylimine

2,2'-methylenebis(5,5-dimethyl-3-(phenylamino)cyclohex-2-en-1-one)

2-[(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-3-phenylamino-5,5-dimethyl-2-cyclohexen-1-one

3-Anilino-5,5-dimethyl-2-(1-pyrrolidinylmethyl)-2-cyclohexen-1-on