Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)-

Base Information

• Chemical Name: Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)-
• CAS No.: 23051-44-7
• Molecular Formula: C12H14 N2
• Molecular Weight: 186.257
• Hs Code.: 2926909090
• European Community (EC) Number: 622-414-6
• NSC Number: 174848
• DSSTox Substance ID: DTXSID1073440
• Nikkaji Number: J675.883E
• Wikidata: Q82001870
• Mol file: 23051-44-7.mol

Synonyms:23051-44-7;2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile;Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)-;(3,5,5-Trimethylcyclohex-2-enylidene)malononitrile;2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile;3-Dicyanomethylene-1,5,5-trimethylcyclohexene;Propanedinitrile, 2-(3,5,5-trimethyl-2-cyclohexen-1-ylidene)-;C-1668;(3,5,5-Trimethyl-2-cyclohexen-1-ylidene)propanedinitrile;(3 5 5-TRIMETHYLCYCLOHEX-2-ENYLIDENE)MA&;(3,5,5-trimethylcyclohex-2-en-1-ylidene)malononitrile;LCZC329;SCHEMBL2509795;DTXSID1073440;HMS1607K17;BCP32005;YAA05144;NSC174848;AKOS001060660;NSC 174848;NSC-174848;NCGC00336229-01;AS-71187;LS-120053;CS-0120086;EN300-04442;D85793;AB01329884-02;1,5,5-Trimethyl-3-(dicyanomethylene)-1-cyclohexene;Z56860237;2-(3,5,5-trimethyl-1-cyclohex-2-enylidene)-propanedinitrile

Chemical Property of Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)-

Chemical Property:

• Vapor Pressure: 0.000654mmHg at 25°C
• Melting Point: 73-77 °C(lit.)
• Boiling Point: 309.1°Cat760mmHg
• Flash Point: 136.4°C
• PSA: 47.58000
• Density: 1.007g/cm³
• LogP: 3.09646
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 186.115698455
• Heavy Atom Count: 14
• Complexity: 386

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)propanedinitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C#N)C#N)CC(C1)(C)C

Technology Process of Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)-

There total 2 articles about Propanedinitrile, (3,5,5-trimethyl-2-cyclohexen-1-ylidene)- 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: 96.0%

3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + malononitrile (109-77-3) → 3-dicyanomethylidene-1,5,5-trimethylcyclohexene (23051-44-7)

Guidance literature:

With ammonium acetate; acetic acid; In toluene; at 120 - 125 ℃; for 9h; Inert atmosphere; Dean-Stark;

DOI:10.1021/ja5054576

Reference yield:

→ 3-dicyanomethylidene-1,5,5-trimethylcyclohexene (23051-44-7)

Guidance literature:

/BRN= 3302150/;

Reference yield: 98.0%

3-dicyanomethylidene-1,5,5-trimethylcyclohexene (23051-44-7) + 2-butyl-6-hydroxy-1,3-dioxo-2,3-dihydro-1H-benzo[de] isoquinoline-5-carbaldehyde → C29H27N3O3

Guidance literature:

With piperidine; In ethanol; at 78 ℃; for 12h; Inert atmosphere;

upstream raw materials:

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

malononitrile

Downstream raw materials:

[5,5-dimethyl-3-(3-methyl-thiazolidin-2-ylidenemethyl)-cyclohex-2-enylidene]-malononitrile

[3-(1-ethyl-1H-[4]chinolyLiDenemethyl)-5,5-dimethyl-cyclohex-2-enylidene]-malononitrile

[3-(1,3-diethyl-1,3-dihydro-benzoimidazol-2-ylidenemethyl)-5,5-dimethyl-cyclohex-2-enylidene]-malononitrile

[3-(1-ethyl-1H-[2]chinolyLiDenemethyl)-5,5-dimethyl-cyclohex-2-enylidene]-malononitrile