3-METHYL-1-CYCLOHEXENE

Base Information

• Chemical Name: 3-METHYL-1-CYCLOHEXENE
• CAS No.: 591-48-0
• Deprecated CAS: 56688-75-6
• Molecular Formula: C7H12
• Molecular Weight: 96.1723
• Hs Code.: 29021900
• European Community (EC) Number: 209-717-5
• NSC Number: 72091
• UNII: 7X3KTM424G
• DSSTox Substance ID: DTXSID70862258
• Nikkaji Number: J132.795J
• Wikidata: Q81986259
• Mol file: 591-48-0.mol

Synonyms:1-Methylcyclohex-2-ene;3-Methyl-1-cyclohexene;3-Methylcyclohexene;

Chemical Property of 3-METHYL-1-CYCLOHEXENE

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 36mmHg at 25°C
• Melting Point: -123.51°C
• Refractive Index: 1.446
• Boiling Point: 104.3 °C at 760 mmHg
• Flash Point: -3 °C
• PSA: 0.00000
• Density: 0.803 g/cm³
• LogP: 2.36260
• Storage Temp.: Flammables area
• Water Solubility.: Insoluble in water
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 96.093900383
• Heavy Atom Count: 7
• Complexity: 72.1

Purity/Quality:

99% ^*data from raw suppliers

3-Methyl-1-cyclohexene >93.0%(GC) ^*data from reagent suppliers

Safty Information:

• Statements: 11
• Safety Statements: 16-33

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCC=C1

Technology Process of 3-METHYL-1-CYCLOHEXENE

There total 125 articles about 3-METHYL-1-CYCLOHEXENE 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: 70.0%

C13H15NO2S → 3-methyl-1-cyclohexene (591-48-0) + bicyclo[4.1.0]heptane (286-08-8) + Cycloheptene (628-92-2,45509-99-7)

Guidance literature:

With thiophenol; Irradiation;

DOI:10.1002/anie.200603282

Reference yield: 67.0%

2,5-dihydrotoluene (4313-57-9) → 1-methylcyclohex-1-ene (591-49-1) + 3-methyl-1-cyclohexene (591-48-0) + 4-methylcyclohexene (591-47-9) + methyl cyclohexane (82166-21-0)

Guidance literature:

With hydrogen; bis(acetylacetonate)nickel(II); triphenylphosphine; In toluene; at 40 ℃; for 8h; Yields of byproduct given;

DOI:10.1246/bcsj.60.2923

Reference yield: 67.0%

toluene (108-88-3,15644-74-3,16713-13-6) → 1-methylcyclohex-1-ene (591-49-1) + 2,5-dihydrotoluene (4313-57-9) + 3-methyl-1-cyclohexene (591-48-0)

Guidance literature:

With lithium; ethylenediamine; isopropyl alcohol; at 85 - 95 ℃; for 0.333333h;

upstream raw materials:

1-methylcyclohex-1-ene

penta-1,3-diene

ethene

2-Methylcyclohexanol

Downstream raw materials:

Benzoic acid 6-methyl-cyclohex-2-enyl ester

7,7-Dichlor-2-methyl-norcaran

1-Dichlormethyl-1-methyl-cyclohexen-⁽²⁾

1-methylcyclohex-2-en-1-ol

Refernces

DETERMINATION OF THE STABILITY CONSTANTS OF COMPLEXES BY GAS CHROMATOGRAPHY

10.1021/j100812a519

The study investigates the stability constants of olefin-silver ion complexes in ethylene glycol solutions using gas chromatography. Olefins coordinate with silver ions to form complexes, and the stability of these complexes is influenced by factors such as the position and size of substituents on the olefins. For instance, a methyl substituent at the double bond reduces complex stability due to steric effects, while electronic factors play a role in the higher complex formation tendency of certain 3-alkylcyclopentenes compared to 4-alkyl isomers. The study also finds that cyclopentenes have a higher affinity for silver ions than corresponding cyclohexenes. The stability constants for various olefins, including 1-methylcyclohexene, 3-methylcyclohexene, 4-methylcyclohexene, methylenecyclohexane, and others, are determined and compared, providing insights into the effects of molecular structure on complex stability.