4-Acetyl-4-methylheptanedinitrile

Base Information

• Chemical Name: 4-Acetyl-4-methylheptanedinitrile
• CAS No.: 1681-17-0
• Molecular Formula: C₁₀H₁₄N₂O
• Molecular Weight: 178.234
• Hs Code.: 2926909090
• NSC Number: 404930,2767
• UNII: 4Q44E9MB5R
• DSSTox Substance ID: DTXSID4075116
• Nikkaji Number: J49.280I
• Wikidata: Q82003144
• Mol file: 1681-17-0.mol

Synonyms:4-Acetyl-4-methylheptanedinitrile;1681-17-0;4-Acetyl-4-methylpimelonitrile;HEPTANEDINITRILE, 4-ACETYL-4-METHYL-;NSC 2767;3-ACETYL-3-METHYLPENTANEDICARBONITRILE;3-acetyl-1,5-dicyano-3-methylpentane;2,2-Bis(beta-cyanoethyl)-3-butanone;NSC 404930;BRN 1769600;2,2-Bis(.beta.-cyanoethyl)-3-butanone;AI3-13063;4Q44E9MB5R;4-acetyl-4-methyl-heptanedinitrile;NSC-2767;NSC-404930;4-03-00-01855 (Beilstein Handbook Reference);WLN: NC2X1&V1&2CN;Potassiumbromate;3-Acetyl-3-methylpentane-1,5-dicarbonitrile;UNII-4Q44E9MB5R;DTXSID4075116;SCHEMBL11561721;NSC2767;3,3-Bis(2-cyanoethyl)-2-butanon;MFCD00052863;NSC404930;gamma-Acetyl-gamma-methylpimelonitrile;AKOS022181701;LS-74317;FT-0617399;A810939

Chemical Property of 4-Acetyl-4-methylheptanedinitrile

Chemical Property:

• Vapor Pressure: 5.12E-06mmHg at 25°C
• Melting Point: 66-67°C
• Boiling Point: 381.3°Cat760mmHg
• Flash Point: 184.4°C
• PSA: 64.65000
• Density: 1.003g/cm³
• LogP: 2.18926
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 178.110613074
• Heavy Atom Count: 13
• Complexity: 256

Purity/Quality:

99% ^*data from raw suppliers

3-ACETYL-3-METHYLPENTANE DICARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: 20/21/22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C)(CCC#N)CCC#N

Technology Process of 4-Acetyl-4-methylheptanedinitrile

There total 6 articles about 4-Acetyl-4-methylheptanedinitrile 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: 66.0%

acrylonitrile (107-13-1,25014-41-9) + butanone (78-93-3) → 4-acetyl-4-methyl-heptanedinitrile (1681-17-0)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; In methanol; tert-butyl alcohol; at 10 - 20 ℃;

DOI:10.1039/P29810000026

Reference yield:

acrylonitrile (107-13-1,25014-41-9) + butanone (78-93-3) → 4-methyl-5-oxo-hexanenitrile (10413-01-1) + 4-acetyl-4-methyl-heptanedinitrile (1681-17-0)

Guidance literature:

in Gegenwart eines basischen Anionen-Austauschers;

DOI:10.1021/ie50510a053

Reference yield:

3-Chloropropionitrile (542-76-7) → 4-acetyl-4-methyl-heptanedinitrile (1681-17-0)

Guidance literature:

With diethyl ether;

DOI:10.1021/ja01164a104

upstream raw materials:

acrylonitrile

butanone

3-Hydroxypropionitrile

4-methylpent-4-en-2-one

Downstream raw materials:

4-Phenylimino-1-methyl-1-(2-cyan-aethyl)-cyclohexanon-⁽²⁾

4-Aethoxy-1-methyl-1-(2-cyan-aethyl)-cyclohexen-⁽³⁾-on-⁽²⁾

1-Methyl-1-(2-cyan-ethyl)-cyclohexandion-(2,4)

1-Methyl-cyclohexandion-(2,4)-1-β-propionsaeure

Refernces

• 1、 Bolte, Michael,Pfizer, Jose,Weigand, Barbara-Sylvia. "4-acetyl-4-methylheptanedinitrile at 173 K". . p. 1461 - 1462. Retrieved 1998.