Methylcycloheptane

Base Information

• Chemical Name: Methylcycloheptane
• CAS No.: 4126-78-7
• Molecular Formula: C8H16
• Molecular Weight: 112.215
• Hs Code.: 2902199090
• DSSTox Substance ID: DTXSID60194176
• Nikkaji Number: J133.685A
• Wikidata: Q83066928
• Mol file: 4126-78-7.mol

Synonyms:METHYLCYCLOHEPTANE;Cycloheptane, methyl-;4126-78-7;methyl cycloheptane;starbld0009059;DTXSID60194176;GYNNXHKOJHMOHS-UHFFFAOYSA-N;AKOS006274362;FT-0693605;InChI=1/C8H16/c1-8-6-4-2-3-5-7-8/h8H,2-7H2,1H

Chemical Property of Methylcycloheptane

Chemical Property:

• Vapor Pressure: 9.42mmHg at 25°C
• Refractive Index: 1.4390
• Boiling Point: 135.8°Cat760mmHg
• Flash Point: 19.9°C
• PSA: 0.00000
• Density: 0.778g/cm³
• LogP: 2.97670
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 112.125200510
• Heavy Atom Count: 8
• Complexity: 49.1

Purity/Quality:

99% ^*data from raw suppliers

Methylcycloheptane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCCCC1
• Uses: 1-Methylcycloheptanol can be used in methods for synthesizing radiopharmaceuticals using a cartridge

Technology Process of Methylcycloheptane

There total 13 articles about Methylcycloheptane 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: 71.0%

2-methyloct-7-enenitrile → 1,2-Dimethyl-cyclohexane (583-57-3) + methylcycloheptane (4126-78-7)

Guidance literature:

With potassium; tert-butyl alcohol; In N,N,N,N,N,N-hexamethylphosphoric triamide; diethyl ether; at 0 ℃; for 3h;

DOI:10.1021/jo800640j

Reference yield: 24.0%

3-Methylentricyclo<4.1.0.02,7>heptan (74498-75-2) → methylcycloheptane (4126-78-7) + trans-1,4-dimethylcyclohexane (2207-04-7) + cis-1,4-dimethylcyclohexane (624-29-3)

Guidance literature:

With hydrogen; palladium on activated charcoal;

Reference yield:

2,7-octanedione (1626-09-1) → (1R,2R)-1,2-Dimethyl-cyclohexane (203319-65-7) + cis-1,2-dimethylcyclohexane (2207-01-4) + trans-1,3-dimethylcyclohexane (69685-68-3) + cis-1,3-dimethylcyclohexane (638-04-0) + methylcycloheptane (4126-78-7) + 1-ethyl-2-methylcyclopentane (930-90-5) + 1-ethyl-2-methylcyclopentane (930-89-2)

Guidance literature:

2,7-octanedione; With palladium on activated charcoal; hydrogen; toluene-4-sulfonic acid; In hexane; at 80 ℃; for 3.5h; under 3750.38 Torr; Sealed tube;

With aluminium(III) triflate; In hexane; at 220 ℃; for 24h; under 37503.8 - 71257.1 Torr; Overall yield = 85 %; Sealed tube;

DOI:10.1002/cssc.201601271

upstream raw materials:

3-Methylentricyclo<4.1.0.0^2,7>heptan

endo-7-Methylbicyclo<4.1.0>heptan

thiophene

(1-methylcyclohexyl)methanol

Downstream raw materials:

1,3-dimethylcyclohexane

1,4 dimethylcyclohexane

para-xylene

m-xylene

Refernces

• 1、 Yang, Yun,Gurnham, Joanna,Liu, Boping,Duchateau, Robbert,Gambarotta, Sandro,Korobkov, Ilia. "Selective ethylene oligomerization with chromium complexes bearing pyridine-phosphine ligands: Influence of ligand structure on catalytic behavior". . p. 5749 - 5757. Retrieved 2015/02/19.
• 2、 Rojas, Giovanni,Wagener, Kenneth B.. "Avoiding olefin isomerization during decyanation of alkylcyano α,ω-dienes: A deuterium labeling and structural study of mechanism". . p. 4962 - 4970. Retrieved 2008/12/20.