Hexahydro-1H-azepine-1-carbaldehyde

Base Information

• Chemical Name: Hexahydro-1H-azepine-1-carbaldehyde
• CAS No.: 25114-81-2
• Molecular Formula: C7H13NO
• Molecular Weight: 127.186
• Hs Code.: 2933990090
• European Community (EC) Number: 246-630-1
• NSC Number: 89712
• DSSTox Substance ID: DTXSID60179802
• Nikkaji Number: J24.593C
• Wikidata: Q72481751
• Mol file: 25114-81-2.mol

Synonyms:azepane-1-carbaldehyde;Hexahydro-1H-azepine-1-carbaldehyde;25114-81-2;EINECS 246-630-1;hexahydro-1H-azepine-1-carboxaldehyde;1H-Azepine-1-carboxaldehyde, hexahydro-;1-(Formyl)-Hexahydro-1H-Azepine;1-formyl-azepane;NSC89712;n-formylhexamethyleneimine;SCHEMBL60399;DTXSID60179802;NSC 89712;NSC-89712;AKOS014313797

Chemical Property of Hexahydro-1H-azepine-1-carbaldehyde

Chemical Property:

• Vapor Pressure: 0.0365mmHg at 25°C
• Refractive Index: 1.533
• Boiling Point: 241.1 °C at 760 mmHg
• PKA: -0.44±0.20(Predicted)
• Flash Point: 106.4 °C
• PSA: 20.31000
• Density: 1.043 g/cm³
• LogP: 1.59260
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 84.9

Purity/Quality:

99.9% ^*data from raw suppliers

N-FORMYLHEXAMETHYLENEIMINE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCCN(CC1)C=O

Technology Process of Hexahydro-1H-azepine-1-carbaldehyde

There total 21 articles about Hexahydro-1H-azepine-1-carbaldehyde 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%

hexamethylene imine (111-49-9) + methanol (67-56-1) → N-formylhexamethyleneimine (25114-81-2)

Guidance literature:

With styrene; [bis(2-methylallyl)cycloocta-1,5-diene]ruthenium(II); potassium tert-butylate; 1,3-dicyclohexyl-1H-imidazol-3-ium chloride; In toluene; at 125 ℃; for 24h; Inert atmosphere; Glovebox;

DOI:10.1021/ol400639m

Reference yield: 91.0%

hexamethylene imine (111-49-9) + carbon dioxide (124-38-9,18923-20-1) → N-formylhexamethyleneimine (25114-81-2)

Guidance literature:

With tris(2-diphenylphosphinoethyl)phosphine; hydrogen; potassium carbonate; cobalt(II) perchlorate hexahydrate; In ethanol; at 140 ℃; for 24h; under 45004.5 Torr; Autoclave; Green chemistry;

DOI:10.1039/c8nj03047b

Reference yield: 85.0%

hexamethylene imine (111-49-9) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → N-formylhexamethyleneimine (25114-81-2)

Guidance literature:

With graphene oxide; at 150 ℃; for 18h; Sealed tube;

upstream raw materials:

hexamethylene imine

chloroform

Isopropenyl formate

sodium cyanide

Downstream raw materials:

hexahydro-1H-azepin-1-yl-chloroformiminium chloride

1-(4-(trifluoromethyl) phenyl) azepane

{(C₄H₂NC(C₆H₅))3(C₄HN(CH₂N(CH₂)6)C(C₆H₅))Cu}

1-[N-(5-nitro-[1,3,4]thiadiazol-2-yl)-formimidoyl]-azepane

Refernces

• 1、 Dzhemilev et al.. "-". . . Retrieved 1979.
• 2、 Li, Jinpeng,Huang, Changyu,Wen, Daheng,Zheng, Qingshu,Tu, Bo,Tu, Tao. "Nickel-Catalyzed Amination of Aryl Chlorides with Amides". supporting information. p. 687 - 691. Retrieved 2021/01/09.
• 3、 Li, Ruipeng,Zhao, Yanfei,Wang, Huan,Xiang, Junfeng,Wu, Yunyan,Yu, Bo,Han, Buxing,Liu, Zhimin. "Selective synthesis of formamides, 1,2-bis(N-heterocyclic)ethanes and methylamines from cyclic amines and CO2/H2 catalyzed by an ionic liquid-Pd/C system". . p. 9822 - 9828. Retrieved 2019/11/11.