Heptanenitrile

Base Information

• Chemical Name: Heptanenitrile
• CAS No.: 629-08-3
• Deprecated CAS: 1885-40-1,73833-76-8
• Molecular Formula: C7H13N
• Molecular Weight: 111.187
• Hs Code.: 29269095
• European Community (EC) Number: 211-071-4
• NSC Number: 2172
• UNII: UA4Z3QT98A
• DSSTox Substance ID: DTXSID0021599
• Nikkaji Number: J45.667E
• Wikidata: Q27290979
• ChEMBL ID: CHEMBL1231869
• Mol file: 629-08-3.mol

Synonyms:HEPTANENITRILE;629-08-3;Heptanonitrile;Hexyl cyanide;Enanthonitrile;1-Cyanohexane;1-Heptanonitrile;Heptane-1-nitrile;n-Heptanenitrile;NSC 2172;EINECS 211-071-4;UNII-UA4Z3QT98A;UA4Z3QT98A;AI3-28301;DTXSID0021599;NSC-2172;Heptane nitrile;Heptyl nitrile;n-Hexyl cyanide;1-heptanenitrile;1885-40-1;SCHEMBL130441;DTXCID401599;CHEMBL1231869;SDAXRHHPNYTELL-UHFFFAOYSA-;NSC2172;Tox21_200526;MFCD00039503;AKOS009157585;NCGC00248675-01;NCGC00258080-01;BS-42428;CAS-629-08-3;LS-195273;H0883;EN300-99427;D90969;J-802032;Q27290979;CNX

Chemical Property of Heptanenitrile

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0113mmHg at 25°C
• Melting Point: -64 °C
• Refractive Index: n20/D 1.521(lit.)
• Boiling Point: 186 °C at 760 mmHg
• Flash Point: 60.5 °C
• PSA: 23.79000
• Density: 0.808 g/cm³
• LogP: 2.48038
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 111.104799419
• Heavy Atom Count: 8
• Complexity: 77.6

Purity/Quality:

99% ^*data from raw suppliers

Heptanenitrile >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): XnT
• Hazard Codes: T,Xn
• Statements: 23/24/25-36/37/38-20/21/22
• Safety Statements: 36/37/39-45-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitriles
• Canonical SMILES: CCCCCCC#N
• Uses: The Heptanenitrile is used for producing 2, 3, 5, 6-tetrahexyl-pyrazine. As intermediates.

Technology Process of Heptanenitrile

There total 80 articles about Heptanenitrile 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: 99.0%

1-Heptylamine (111-68-2) → heptanenitrile (629-08-3)

Guidance literature:

With C₂₂H₂₂Cl₂FeN₂O₈^(2-)*2C₁₆H₃₆N⁽¹⁺⁾; oxygen; In neat (no solvent); at 100 ℃; for 0.5h; under 760.051 Torr; Green chemistry;

DOI:10.1016/j.tetlet.2015.12.082

Reference yield: 99.0%

1-heptanal oxime (629-31-2) → heptanenitrile (629-08-3)

Guidance literature:

With chlorosulfonic acid; In toluene; at 90 ℃; for 0.5h;

DOI:10.1016/j.tetlet.2004.11.116

Reference yield: 95.0%

n-heptan1ol (111-70-6) → heptanenitrile (629-08-3)

Guidance literature:

With nitrogen; ammonia; at 240 ℃; Heating;

DOI:10.1021/acscatal.9b00043

upstream raw materials:

pyridine

heptanal

O,N-bis-(trifluoroacetyl)-hydroxylamine

benzene

Downstream raw materials:

1-(2,4,6-trihydroxy-phenyl)-heptan-1-one

2-methyl-nonan-3-one

1-hexyl-1H-tetrazol-5-ylamine

1-Heptylamine

Refernces

• 1、 Kim, Kunsoon,Lee, Seulchan,Hong, Soon Hyeok. "Direct C(sp3)-H Cyanation Enabled by a Highly Active Decatungstate Photocatalyst". supporting information. p. 5501 - 5505. Retrieved 2021/07/26.
• 2、 Gr?ger, H.,Guntermann, A.,Hinzmann, A.,Jolmes, T.,Panke, D.,Plass, C.,R?sler, J.,Seidensticker, T.,Terhorst, M.,Vogt, D.,Vorholt, A. J.. "One-pot synthesis of aldoximes from alkenes: Via Rh-catalysed hydroformylation in an aqueous solvent system". . p. 7974 - 7982. Retrieved 2020/11/30.