4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile

Base Information

• Chemical Name: 4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile
• CAS No.: 74800-45-6
• Molecular Formula: C18H25 N O2
• Molecular Weight: 287.402
• European Community (EC) Number: 277-999-7
• DSSTox Substance ID: DTXSID20225773
• Nikkaji Number: J349.466G,J2.192.647G
• Mol file: 74800-45-6.mol

Synonyms:4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile;74800-45-6;EINECS 277-999-7;SCHEMBL5348257;SCHEMBL11290099;DTXSID20225773;4-(5-heptyl-1,3-dioxan-2-yl)-benzonitrile;4-(5beta-Heptyl-1,3-dioxane-2alpha-yl)benzonitrile

Chemical Property of 4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 419.415°C at 760 mmHg
• Flash Point: 137.354°C
• PSA: 42.25000
• Density: 1.046g/cm³
• LogP: 4.58038
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 287.188529040
• Heavy Atom Count: 21
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1COC(OC1)C2=CC=C(C=C2)C#N

Technology Process of 4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile

There total 8 articles about 4-(5-Heptyl-1,3-dioxan-2-yl)benzonitrile 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%

2-chloro-1-formyl-3-hydroxymethylenecyclohexene (61010-04-6) + 2,3,3-trimethyl-1-propyl-3H-indolium iodide (20205-29-2) → 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indolyl-2-ylidenyl)ethylidenyl]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide (207399-07-3)

Guidance literature:

In butan-1-ol; benzene; at 160 ℃; for 10h; Inert atmosphere;

DOI:10.1039/c0cc02366c

Reference yield: 79.0%

2,3,3-trimethyl-1-propyl-3H-indolium iodide (20205-29-2) + N-((2-chloro-3-((phenylimino)methyl)cyclohex-2-en-1-ylidene)methyl)aniline → 2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indolyl-2-ylidenyl)ethylidenyl]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide (207399-07-3)

Guidance literature:

With sodium acetate; In ethanol; at 50 ℃; for 1h;

Reference yield: 60.0%

2-heptylpropane-1,3-diol (5468-79-1) + 4-cyanobenzaldehyde (105-07-7) → 5-Heptyl-2-(4-Cyanophenyl)-1,3-Dioxane (74800-45-6) + 4-(5-Heptyl-[1,3]dioxan-2-yl)-benzonitrile (74240-68-9)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; Heating;

upstream raw materials:

2-heptylpropane-1,3-diol

4-cyanobenzaldehyde

diethyl heptylmalonate

2-chloro-1-formyl-3-hydroxymethylenecyclohexene

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