3-Methylcyclohexanone

Base Information

• Chemical Name: 3-Methylcyclohexanone
• CAS No.: 591-24-2
• Deprecated CAS: 625-96-7
• Molecular Formula: C₇H₁₂O
• Molecular Weight: 112.172
• Hs Code.: 2914.22
• European Community (EC) Number: 209-710-7
• NSC Number: 3709
• UNII: 255L4HTY2B
• DSSTox Substance ID: DTXSID50862256
• Nikkaji Number: J1.214I
• Wikidata: Q22138333
• Metabolomics Workbench ID: 46148
• Mol file: 591-24-2.mol

Synonyms:3-METHYLCYCLOHEXANONE;591-24-2;Cyclohexanone, 3-methyl-;3-methylcyclohexan-1-one;Methyl-3 cyclohexanone-1;3-METHYL CYCLOHEXANONE;Methyl-3 cyclohexanone-1 [French];NSC 3709;EINECS 209-710-7;BRN 0969804;UNII-255L4HTY2B;AI3-05634;255L4HTY2B;NSC-3709;2-07-00-00018 (Beilstein Handbook Reference);m-METHYLCYCLOHEXANONE;(+/-)-3-Methylcyclohexanone;Tetrahydro-m-cresol;MFCD00001639;3-methyl-cyclohexanone;3-methyl-cyclohexan-1-one;3-Methyl-(R)-Cyclohexanone;3-Methyl-(S)-Cyclohexanone;SCHEMBL22708;3-Methylcyclohexanone, 97%;3-Methylcyclohexanone, >=97%;FEMA NO. 3947;3-METHYL-1-CYCLOHEXANONE;DTXSID50862256;NSC3709;HMS1786I12;(RS)-3-METHYLCYCLOHEXANONE;3-METHYLCYCLOHEXANONE [FHFI];BBL013179;MFCD24687891;STL163958;AKOS000119917;AKOS017268987;CS-W011266;CYCLOHEXANONE, 3-METHYL- (+);AS-32884;LS-57335;SY290780;FT-0616151;FT-0774148;M0198;EN300-17181;J-006429;Q22138333;Z56899044;F0001-1550

Chemical Property of 3-Methylcyclohexanone

Chemical Property:

• Appearance/Colour: CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID
• Vapor Pressure: 1.58mmHg at 25°C
• Melting Point: -73 °C
• Refractive Index: n20/D 1.446(lit.)
• Boiling Point: 169 - 170 C
• Flash Point: 48 C
• PSA: 17.07000
• Density: 0.912g/cm³
• LogP: 1.76560
• Storage Temp.: Flammables area
• Water Solubility.: 1.498g/L(20 oC)
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 96.6

Purity/Quality:

99.9% ^*data from raw suppliers

3-Methylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 3 (Packing Group: III)
• Hazard Codes: Xn
• Statements: 10
• Safety Statements: 36/37-23-16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatic Ketones, Other
• Canonical SMILES: CC1CCCC(=O)C1

Technology Process of 3-Methylcyclohexanone

There total 234 articles about 3-Methylcyclohexanone 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: 95.0%

cyclohexenone (930-68-7) + CH3SO2CH2CuCH3(1-)*Li(1+)=(CH3SO2CH2CuCH3)Li → dimethylsulfone (67-71-0) + 3-Methylcyclohexanone (591-24-2,625-96-7)

Guidance literature:

With ammonium chloride; In tetrahydrofuran; at 0 ℃;

DOI:10.1039/c39820000358

Reference yield: 57.5%

cis-2-hydroxy-cis-3-methylcyclohexanol (15806-70-9,19700-12-0,19700-14-2,23477-91-0,41977-21-3,41977-22-4,52730-58-2) → 2-Methylcyclohexanone (583-60-8) + 3-Methylcyclohexanone (591-24-2,625-96-7)

Guidance literature:

With diethoxyltriphenylphosphorane; at 25 ℃;

Reference yield: 12.9%

3-methyl-1-cyclohexene (591-48-0) → 2-Methylcyclohexanone (583-60-8) + 3-Methylcyclohexanone (591-24-2,625-96-7)

Guidance literature:

With oxygen; palladium(II) sulfate; PdSO₄-H₃PMo₆W₆O₄₀; In cyclohexane; water; at 30 ℃; for 16h;

DOI:10.1039/c39810001274

upstream raw materials:

formic acid

cyclohexenone

methylmagnesium bromide

pulegone

Downstream raw materials:

5,5'-dimethyl-2,2'-methanediyl-bis-cyclohexanone

(+/-)-(2Ξ,6Ξ)-3-methyl-2,6-bis-[2]thienylmethylene-cyclohexanone

1-but-3-en-1-ynyl-3-methyl-cyclohexanol

optically inactive 3-methyl-1-butyl-cyclohexanol

Refernces

CINETIQUE ET MECANISME DE LA REACTION DE KNOEVENAGEL DANS LE BENZENE-2 REACTION DU MALONITRILE ET DE LA (+) METHYL-3 CYCLOHEXANONE EN PRESENCE D'UNE AMINE PRIMARIE PURE ET DE SON MELANGE AVEC L'ACIDE ACETIQUE

10.1016/S0040-4020(01)91880-0

The research investigates the kinetics and mechanism of the Knoevenagel reaction between (+)-3-methyl cyclohexanone and malononitrile in benzene, using hexylamine and acetic acid as catalysts. The purpose is to understand the reaction mechanism and the catalytic role of hexylamine in the presence and absence of acetic acid. The study concludes that in the absence of acetic acid, hexylamine acts primarily as a basic catalyst, forming an imine intermediate that reacts quickly with malononitrile. In the presence of acetic acid, the reaction mechanism changes, with the formation of an imine intermediate that reacts rapidly with malononitrile, leading to a significant increase in reaction rate. The study also highlights the importance of the solvent and the presence of acetic acid in influencing the reaction kinetics and mechanism.

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