25114-81-2

Basic information

• Product Name: Hexahydro-1H-azepine-1-carbaldehyde
• Synonyms: hexahydro-1H-azepine-1-carbaldehyde
• CAS NO: 25114-81-2
• Molecular Formula: C₇H₁₃NO
• Molecular Weight: 127.18
• EINECS: 246-630-1
• Mol File: 25114-81-2.mol
• Article Data: 25

Chemical Properties

• Boiling Point: 241.1 °C at 760 mmHg
• Flash Point: 106.4 °C
• Appearance: /
• Density: 1.043 g/cm³
• Vapor Pressure: 0.0365mmHg at 25°C
• Refractive Index: 1.533
• PKA: -0.44±0.20(Predicted)
• CAS DataBase Reference: Hexahydro-1H-azepine-1-carbaldehyde(CAS DataBase Reference)
• NIST Chemistry Reference: Hexahydro-1H-azepine-1-carbaldehyde(25114-81-2)
• EPA Substance Registry System: Hexahydro-1H-azepine-1-carbaldehyde(25114-81-2)

Safety Data

• Hazardous Substances Data: 25114-81-2(Hazardous Substances Data)

Usage

General Description

Hexahydro-1H-azepine-1-carbaldehyde, also known as HEXA, is a chemical compound with the molecular formula C7H13NO. It is a colorless liquid with a slightly sweet odor and is used as a building block in the synthesis of pharmaceuticals, perfumes, and other organic chemicals. HEXA is commonly used as an intermediate in the production of a variety of drugs and agrochemicals. It is also used as a flavoring agent in food and beverages, and as a fragrance in cosmetic and personal care products. However, due to its potential health hazards and environmental impact, HEXA should be handled and used with caution in industrial and commercial applications.

InChI:InChI=1/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2

Upstream product

• 111-49-9 hexamethylene imine 
• 67-66-3 chloroform 
• 32978-00-0 Isopropenyl formate 
• 143-33-9 sodium cyanide 
• 134965-38-1 Hex-1-en-2-yl formate 
• 55947-16-5 α-chlorocrotonaldehyde 
• 64-18-6 formic acid 
• 75-87-6 chloral 
• 67-56-1 methanol 
• 201230-82-2 carbon monoxide 
• 102-82-9 tributyl-amine 
• 124-38-9 carbon dioxide 
• 68-12-2 N,N-dimethyl-formamide 
• 77287-34-4 formamide 

Downstream Products

• 1417619-11-4 1-(4-(trifluoromethyl) phenyl) azepane 
• 145291-05-0 {(C₄H₂NC(C₆H₅))3(C₄HN(CH₂N(CH₂)6)C(C₆H₅))Cu} 
• 58570-32-4 hexahydro-1H-azepin-1-yl-chloroformiminium chloride 
• 56951-51-0 1-[N-(5-nitro-[1,3,4]thiadiazol-2-yl)-formimidoyl]-azepane 

Relevant articles and documents

Choline-based ionic liquids for CO2 capture and conversion

Choline-based ionic liquids (Ch-ILs) with anions possessing interacting sites to attract CO2 were designed, which could capture CO2 with capacity >1.0 mol CO2 per molar IL under ambient conditions. Moreover, this kind of ILs combining with CuCl could catalyze the formylation of amines with CO2/H2 at 120 °C. Especially, choline imidazolate showed the best performance, affording a series of N-formamides in excellent yields. It was demonstrated that the IL activated CO2 and the synergistic effect between the IL and CuCl resulted in the high activity for catalysing the formylation of amines with CO2/H2.

Synthesis method of hexahydro-1H-azepine-1-formaldehyde

The invention relates to a synthesis method of hexahydro-1H-azepine-1-formaldehyde, the synthesis method comprises the following steps: 1) reducing caprolactam to obtain hexamethyleneimine: caprolactam and a reducing agent are subjected to a reduction reaction in a solvent under the catalysis of a catalyst, and hexamethyleneimine is obtained through separation; and 2) carrying out an amidation reaction on the hexahydro-1H-azepine-1-formaldehyde and formamide to obtain hexahydro-1H-azepine-1-formaldehyde: carrying out a condensation reflux reaction on the hexahydro-1H-azepine-1-formaldehyde and the formamide under a reduced pressure condition, and purifying after the reaction is finished to obtain the hexahydro-1H-azepine-1-formaldehyde. The synthesis method adopts a decompression method, so that the use of iodobenzene diacetate and other catalysts is avoided, the production cost is reduced, the reaction selectivity is higher, the yield and the purity of the reaction product are high, the reaction condition is mild, the used solvent is easy to obtain and lower in toxicity, less three wastes are generated along with the reaction, and the pollution to the environment is smaller.

Copper catalyzed: N-formylation of α-silyl-substituted tertiary N-alkylamines by air

A site-selective method to prepare N-formyl amines efficiently that relies on the copper(i)-catalyzed oxidation of α-silyl-substituted tertiary N-alkylamines by air at room temperature is described. The oxidative protocol was shown to exhibit excellent functional group tolerance as it was applicable to a wide variety of amine substrates and a number of bioactive molecules and natural products. Moreover, it delinates a ligand-and additive-free amine oxidation process mediated by a low-cost metal salt with oxygen from air taking on the role of both the terminal oxidant and as part of the formylation reagent, which is unprecedented in copper catalysis. It also offers the first synthetic method that can selectively generate α-amino radical species as reactive intermediates from α-silylamines under non-photochemical reaction conditions.