Cycloheptane

Base Information

• Chemical Name: Cycloheptane
• CAS No.: 291-64-5
• Molecular Formula: C7H14
• Molecular Weight: 98.1882
• Hs Code.: 29021900
• European Community (EC) Number: 206-030-2
• NSC Number: 5164
• UN Number: 2241
• UNII: VTZ53P34JA
• DSSTox Substance ID: DTXSID0074269
• Nikkaji Number: J43.272E
• Wikipedia: Cycloheptane
• Wikidata: Q423957
• ChEMBL ID: CHEMBL453194
• Mol file: 291-64-5.mol

Synonyms:CYCLOHEPTANE;291-64-5;Heptamethylene;Suberane;UNII-VTZ53P34JA;VTZ53P34JA;HSDB 59;NSC 5164;NSC-5164;EINECS 206-030-2;DTXSID0074269;UN2241;cycloheptan;Cicloheptano;Cycloheptane, 98%;CYE (CHRIS Code);HEPTAMETHYLENE [HSDB];CHEMBL453194;DTXCID1037931;NSC5164;MFCD00004147;NA2241;AKOS015903170;Cycloheptane [UN2241] [Flammable liquid];FT-0631902;D89252;Q423957;J-017413

Chemical Property of Cycloheptane

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 44 mm Hg ( 37.7 °C)
• Melting Point: -12 °C
• Refractive Index: n20/D 1.445(lit.)
• Boiling Point: 118.5 °C at 760 mmHg
• Flash Point: 6.1 °C
• PSA: 0.00000
• Density: 0.79 g/cm³
• LogP: 2.73070
• Storage Temp.: Flammables area
• Solubility.: Soluble in alcohol, benzene, chloroform, ether, and ligroin (Weast, 1986)
• Water Solubility.: Soluble in water 30 mg @ 20°C.
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 98.109550447
• Heavy Atom Count: 7
• Complexity: 19.7
• Transport DOT Label: Flammable Liquid

Purity/Quality:

98% ^*data from raw suppliers

Cycloheptane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; F
• Hazard Codes: F,Xn
• Statements: 11-65
• Safety Statements: 16-23-24/25-62

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: C1CCCCCC1
• Physical properties: Clear, oily, flammable liquid with a faint odor resembling cyclohexane, cyclooctane, or gasoline.
• Uses: Cycloheptane is used as a nonpolar solvent for the chemical industry and as an intermediate in the manufacture of chemicals and pharmaceutical drugs. It can be used to get fluorocycloheptane.

Technology Process of Cycloheptane

There total 65 articles about Cycloheptane 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: 98.0%

cycloheptyl bromide (2404-35-5) + phenyllithium (591-51-5) → cycloheptane (291-64-5) + Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; magnesium bromide; zinc(II) chloride; iron(III) chloride; In tetrahydrofuran; dibutyl ether; at 50 ℃; for 1h; Product distribution / selectivity;

Reference yield: 95.0%

cycloheptyl bromide (2404-35-5) + phenylmagnesium bromide (100-58-3) → cycloheptane (291-64-5) + Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; (trimethylsilyl)methylmagnesium chloride; zinc(II) chloride; iron(III) chloride; In tetrahydrofuran; at 50 ℃; for 0.5h; Product distribution / selectivity;

Reference yield: 71.0%

cycloheptyl bromide (2404-35-5) + phenylmagnesium bromide (100-58-3) → biphenyl (92-52-4,1594-86-1) + cycloheptane (291-64-5) + Cycloheptene (628-92-2,45509-99-7) + phenylcycloheptane (4401-18-7)

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; iron(III) chloride; In tetrahydrofuran; at -78 - 50 ℃; for 0.166667 - 0.5h; Product distribution / selectivity;

upstream raw materials:

cycloheptyl bromide

iodocycloheptane

Cyclohepta-1,3-diene

Cycloheptene

Downstream raw materials:

cycloheptyl chloride

pentabromotoluene

8-oxabicyclo[5.1.0]octane

methyl cyclohexane

Refernces

Synthesis and reactions of cycloheptane dienone derivatives with hydrazine

10.1134/S1070363211020320

The research focuses on the synthesis and reactions of cycloheptane dienone derivatives, which are compounds with aryl and heterocyclic substituents. The study aimed to introduce heterocyclic substituents into the structure of these dienone derivatives to create unequal electrophilic reaction centers, potentially expanding their practical applications. The experiments involved the condensation of monoenone derivatives with aldehydes under either alkaline or acidic catalysis to synthesize 7-arylmethylidene-2-hetarylmethyledene cycloheptanones (I–IV). Reactants included various aryl and heterocyclic compounds such as phenyl, m-nitrophenyl, furyl, 5-nitrofuryl, and thienyl substituents. The analysis of the synthesized compounds was conducted using infrared (IR) spectroscopy to identify characteristic absorption bands of conjugated C=O and C=C bonds, and nuclear magnetic resonance (NMR) spectroscopy, both proton (1H) and carbon (13C), to determine the chemical shifts and confirm the structure and configuration of the compounds. The study also investigated the reactions of these dienone derivatives with hydrazine, leading to the formation of cyclohepta[c]pyrazolines, with the reaction conditions and outcomes varying based on the presence of nitro groups in the benzene or furan rings.

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