2-Propylvaleronitrile

Base Information

• Chemical Name: 2-Propylvaleronitrile
• CAS No.: 13310-75-3
• Molecular Formula: C8H15N
• Molecular Weight: 125.214
• Hs Code.: 2926909090
• European Community (EC) Number: 236-338-2
• UNII: HTD29QGA4I
• DSSTox Substance ID: DTXSID70157954
• Nikkaji Number: J213.829H
• Wikidata: Q27280088
• Mol file: 13310-75-3.mol

Synonyms:2-Propylvaleronitrile;2-propylpentanenitrile;13310-75-3;Pentanenitrile, 2-propyl-;UNII-HTD29QGA4I;HTD29QGA4I;EINECS 236-338-2;MFCD01632119;AI3-18232;4-cyanoheptane;propyl valeronitrile;di-n-propyl acetonitrile;2-propyl pentane nitrile;DIPROPYLACETONITRILE;SCHEMBL532758;AMY164;DTXSID70157954;AKOS009460501;AS-48158;SY059783;CS-0186685;FT-0691850;EN300-117512;F19469;VALPROIC ACID IMPURITY I [EP IMPURITY];A920981;W-110330;Q27280088

Chemical Property of 2-Propylvaleronitrile

Chemical Property:

• Vapor Pressure: 0.475mmHg at 25°C
• Refractive Index: 1.419
• Boiling Point: 193 °C at 760 mmHg
• Flash Point: 82.3 °C
• PSA: 23.79000
• Density: 0.811 g/cm³
• LogP: 2.72638
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 125.120449483
• Heavy Atom Count: 9
• Complexity: 92.4

Purity/Quality:

99.9% ^*data from raw suppliers

2-Propylvaleronitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)C#N
• Uses: 2-Propylvaleronitrile, is an impurity of Valproic Acid (V094750), an antiepileptic; anticonvulsant that also acts as a mood stabilizer for those with bipolar disorder.

Technology Process of 2-Propylvaleronitrile

There total 24 articles about 2-Propylvaleronitrile 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: 89.0%

4-chloroheptane (998-95-8) + sodium cyanide (143-33-9,25596-52-5) → di-N-propyl acetonitrile (13310-75-3)

Guidance literature:

With tetrakis[tris(dimethylamino)phosphoranylideneamino] phosphonium bromide; tris phosphate; In DMF (N,N-dimethyl-formamide); at 110 ℃; for 6h;

Reference yield: 79.0%

1-<4-(4-Cyanoheptyl)>-2-carbomethoxyhydrazine (124243-25-0) → di-N-propyl acetonitrile (13310-75-3)

Guidance literature:

With sodium cyanide; In methanol; at 17 ℃; for 4.7h; electrolysis;

DOI:10.1021/jo00290a048

Reference yield: 77.0%

1-Methoxycarbonyl-2-(4-heptylidene)hydrazine (14978-96-2) + sodium cyanide (143-33-9,25596-52-5) → di-N-propyl acetonitrile (13310-75-3)

Guidance literature:

In methanol; at 17 ℃; for 4.7h; after standing for seven days before electrolysis;

DOI:10.1021/jo00290a048

upstream raw materials:

4-bromoheptane

potassium cyanide

pentanonitrile

propyl bromide

Downstream raw materials:

valproic acid

4-Cyan-4-propylheptan

3-propyl-2-hexanone

4-Propyl-3-heptanol

Refernces

• 1、 K?hn, Randolf D.,Coxon, Alexander G.N.,Chunawat, Samaphon,Heron, Callum,Mihan, Shahram,Lyall, Catherine L.,Reeksting, Shaun B.,Kociok-K?hn, Gabriele. "Triazacyclohexane chromium triflate complexes as precursors for the catalytic selective olefin trimerisation and its investigation by mass spectrometry". . . Retrieved 2020.
• 2、 -. "Antiviral Agents". Page/Page column 17-18. . Retrieved 2010/06/22.