2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde

Base Information

• Chemical Name: 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde
• CAS No.: 162376-82-1
• Molecular Formula: C10H14 O
• Molecular Weight: 150.221
• DSSTox Substance ID: DTXSID501222872
• Metabolomics Workbench ID: 46856
• Nikkaji Number: J817.300A
• Mol file: 162376-82-1.mol

Synonyms:2,6,6-trimethylcyclohexa-1,4-diene-1-carbaldehyde;2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde;162376-82-1;1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl- (9CI);SCHEMBL9065605;CHEBI:195899;DTXSID501222872;2,6,6-Trimethylcyclohexa-1,4-dienecarbaldehyde;1,4-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-

Chemical Property of 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde

Chemical Property:

• Vapor Pressure: 0.15mmHg at 25°C
• Refractive Index: 1.529
• Boiling Point: 215.2°Cat760mmHg
• Flash Point: 79.2°C
• PSA: 17.07000
• Density: 0.975g/cm³
• LogP: 2.48790
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 150.104465066
• Heavy Atom Count: 11
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(C=CC1)(C)C)C=O

Technology Process of 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde

There total 2 articles about 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde 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: 89.0%

safranal (73527-25-0) → 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde (162376-82-1)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane;

DOI:10.1016/S0040-4039(97)10038-7

Reference yield: 83.0%

1,8-diazabicyclo[5.4.0]undec7-ene (DBU) + safranal (73527-25-0) + 2,4-cyclohexadiene-1-carboxaldehyde → 2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde (162376-82-1)

Guidance literature:

With ammonium chloride; In dichloromethane; ethyl acetate;

Reference yield: 90.0%

2,6,6-Trimethyl-1,4-cyclohexadiene-1-carboxaldehyde (162376-82-1) → (2,6,6-Trimethyl-1,4-cyclohexadien-1-yl)-methanol (57402-25-2)

Guidance literature:

With sodium tetrahydroborate; cerium(III) chloride; In methanol;

DOI:10.1016/S0040-4039(97)10038-7

upstream raw materials:

safranal

Downstream raw materials:

5,6-Dihydro-4-methyl-6-(2,6,6-trimethylcyclohexa-1,4-dien-1-yl)-2H-pyran-2-one

(2,6,6-Trimethyl-1,4-cyclohexadien-1-yl)-methanol

Acetic acid 2,6,6-trimethyl-5-oxo-cyclohex-1-enylmethyl ester

(+/-)-2-hydroxy-β-cyclogeraniol