4-(2,2,6-Trimethylcyclohexyl)-2-butanone

Base Information

• Chemical Name: 4-(2,2,6-Trimethylcyclohexyl)-2-butanone
• CAS No.: 6138-85-8
• Molecular Formula: C₁₃H₂₄O
• Molecular Weight: 196.333
• European Community (EC) Number: 228-122-1
• DSSTox Substance ID: DTXSID40863696
• Nikkaji Number: J160.195D
• Wikidata: Q105213154
• Metabolomics Workbench ID: 157981
• Mol file: 6138-85-8.mol

Synonyms:6138-85-8;4-(2,2,6-Trimethylcyclohexyl)-2-butanone;Tetrahydroionone;4-(2,2,6-trimethylcyclohexyl)butan-2-one;2-Butanone, 4-(2,2,6-trimethylcyclohexyl)-;EINECS 228-122-1;AI3-34639;4-(2,6,6-Trimethylcyclohexyl)butan-2-one;SCHEMBL1149570;DTXSID40863696;4-Methoxyaniline-2,5-disulfonicacid;MFCD00045490;AKOS006230098;4-(2,2,6-trimethylcyclohexyl)-butan-2-one;CS-0236123;FT-0635993;4-(2,2,6-Trimethylcyclohexyl)-2-butanone #;EN300-1692469;4-(2,2,6-Trimethylcyclohexyl)-2-butanone, AldrichCPR;4-(2,2,6-Trimethylcyclohexyl)-2-butanone, cis + trans

Chemical Property of 4-(2,2,6-Trimethylcyclohexyl)-2-butanone

Chemical Property:

• Vapor Pressure: 0.034mmHg at 25°C
• Boiling Point: 242.4°C at 760 mmHg
• Flash Point: 80.3°C
• PSA: 17.07000
• Density: 0.844g/cm³
• LogP: 3.81800
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 196.182715385
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCC(C1CCC(=O)C)(C)C

Technology Process of 4-(2,2,6-Trimethylcyclohexyl)-2-butanone

There total 41 articles about 4-(2,2,6-Trimethylcyclohexyl)-2-butanone 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: 97.0%

4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one (79-77-6,14901-07-6) → tetrahydroionone (6138-85-8,52612-51-8,52612-53-0,60761-23-1,64666-26-8)

Guidance literature:

With palladium on carbon; hydrogen; In ethyl acetate;

DOI:10.1016/j.bmcl.2011.01.028

Reference yield: 82.0%

(E)-β-ionone (79-77-6,14901-07-6) → 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-on (17283-81-7) + 4-(2,2,6-trimethylcyclohexyl)-butan-2-one (52612-51-8,52612-53-0,60761-23-1,64666-26-8,6138-85-8) + dihydro-α-ionone (98633-46-6)

Guidance literature:

With ammonium hypophosphorous acid; palladium on activated charcoal; for 12h;

Reference yield: 66.0%

(E)-β-ionone (79-77-6,14901-07-6) → 4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butan-2-on (17283-81-7) + 4-(2,2,6-trimethylcyclohexyl)-butan-2-one (52612-51-8,52612-53-0,60761-23-1,64666-26-8,6138-85-8) + dihydro-α-ionone (98633-46-6) + 7,8-dihydro-α-ionone (31499-72-6)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; at 28.9 ℃; under 825.07 Torr; Product distribution; Kinetics; Thermodynamic data; var. temp (261-318 K), var. pressure (0.11-0.53 MPa), var. solv.: MeOH, AcOH, i-PrOH, cyclohexane;

upstream raw materials:

4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-one

alpha-ionone

(E)-β-ionone

1,6,7,8-tetrahydro-3,6,6-trimethyl-2-benzoxepine

Downstream raw materials:

(+/-)-1-(2,2,6t-trimethyl-cyclohexyl-(r))-butanone-⁽³⁾-semicarbazone

(+/-)-1-(2,2,6c-trimethyl-cyclohexyl-(r))-butanone-⁽³⁾-semicarbazone

2,4-dioxo-6-(2,2,6-trimethylcyclohexyl)-hexanoic acid ethyl ester

C₂₅H₃₄O₂