Neopentylidenecyclohexane

Base Information

• Chemical Name: Neopentylidenecyclohexane
• CAS No.: 39546-80-0
• Molecular Formula: C11H20
• Molecular Weight: 152.28
• Hs Code.: 2902199090
• DSSTox Substance ID: DTXSID30192664
• Mol file: 39546-80-0.mol

Synonyms:Neopentylidenecyclohexane;39546-80-0;(2,2-Dimethylpropylidene)cyclohexane;4-t-butylmethylenecyclohexane;DTXSID30192664;MHNGPSUOLFWERG-UHFFFAOYSA-N;AKOS015906746;(2,2-Dimethylpropylidene)cyclohexane #;EN300-741327

Chemical Property of Neopentylidenecyclohexane

Chemical Property:

• Vapor Pressure: 0.591mmHg at 25°C
• Boiling Point: 195.3°Cat760mmHg
• Flash Point: 59.7°C
• PSA: 0.00000
• Density: 0.879g/cm³
• LogP: 3.53290
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 152.156500638
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C=C1CCCCC1

Technology Process of Neopentylidenecyclohexane

There total 10 articles about Neopentylidenecyclohexane 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: 40.0%

cyclohexylmethane-1,1-diyl bis(trifluoromethanesulfonate) (141694-59-9) → 2,2-(Dimethylpropyliden)cyclohexan (39546-80-0)

Guidance literature:

With boron trifluoride diethyl etherate; In tetrahydrofuran; at -78 ℃; for 12h;

DOI:10.1016/S0040-4020(01)89331-5

Reference yield:

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-(1-cyclohexenyl)cyclohexanone (1502-22-3) + 2-cyclohexylidenecyclohexanone (1011-12-7) + 2,2-(Dimethylpropyliden)cyclohexan (39546-80-0) + 1-neopentylcyclohexanol (84802-96-0)

Guidance literature:

at -20 ℃; for 1h;

DOI:10.1016/0022-328X(84)85052-4

Reference yield:

borinane dimer (289-53-2) + 1-bromo-3,3-dimethyl-1-butyne (13601-86-0) → 2,2-(Dimethylpropyliden)cyclohexan (39546-80-0)

Guidance literature:

Multistep reaction; (i) THF, (ii) MeOH, (iii) I₂, aq. NaOH;

DOI:10.1055/s-1972-21923

upstream raw materials:

borinane dimer

1-bromo-3,3-dimethyl-1-butyne

meso-3,4-Di(1-cyclohexen-1-yl)-2,2,5,5-tetramethylhexan

DL-3,4-Di(1-cyclohexen-1-yl)-2,2,5,5-tetramethylhexan