2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-

Base Information

• Chemical Name: 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-
• CAS No.: 23438-23-5
• Molecular Formula: C7H8 O2
• Molecular Weight: 124.139
• NSC Number: 295156
• UNII: VPY14AV9DE
• DSSTox Substance ID: DTXSID50177993
• Nikkaji Number: J45.893G
• ChEMBL ID: CHEMBL1982488
• Mol file: 23438-23-5.mol

Synonyms:4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one;23438-23-5;NSC295156;2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-;VPY14AV9DE;NSC-295156;NSC 295156;UNII-VPY14AV9DE;4-hydroxy-4-methylcyclohexa-2,5-dien-1-one;NCIMech_000724;2, 4-hydroxy-4-methyl-;CHEMBL1982488;MUBYTRYBVWQAKF-UHFFFAOYSA-;DTXSID50177993;CCG-35871;NCI60_002459;PD011922;4-hydroxy-4-methyl-cyclohexa-2,5-dien-1-one;4-HYDROXY4-METHYLCYCLOHEXA-2,5-DIEN-1-ONE;InChI=1/C7H8O2/c1-7(9)4-2-6(8)3-5-7/h2-5,9H,1H3

Chemical Property of 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-

Chemical Property:

• Vapor Pressure: 0.00223mmHg at 25°C
• Boiling Point: 257°C at 760 mmHg
• Flash Point: 106.3°C
• Density: 1.182g/cm³
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052429494
• Heavy Atom Count: 9
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C=CC(=O)C=C1)O

Technology Process of 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl-

There total 36 articles about 2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl- 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%

p-cresol (106-44-5) → 4-hydroxy-4-methyl-cyclohexa-2,5-dienone (23438-23-5)

Guidance literature:

With C₆H₆BF₄IO*C₁₂H₂₄O₆; In water; at 0 - 20 ℃; for 3h; Reagent/catalyst; Inert atmosphere;

DOI:10.1002/chem.201304961

Reference yield: 96.0%

4-hydroperoxy-4-methyl-2,5-cyclohexadien-1-one (57749-82-3) → 4-hydroxy-4-methyl-cyclohexa-2,5-dienone (23438-23-5)

Guidance literature:

With triphenylphosphine; In ethanol;

Reference yield: 95.0%

p-benzoquinone (106-51-4) → 4-hydroxy-4-methyl-cyclohexa-2,5-dienone (23438-23-5) + hydroquinone (123-31-9,8027-02-9)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 0.5h;

DOI:10.1021/jo970201u

upstream raw materials:

p-cresol

p-methylazidobenzene

N-(4-methylphenyl)hydroxylamine

p-Tripropylsiloxytoluol

Downstream raw materials:

4-hydroxy-4-methyl-5-phenylethynyl-cyclohex-2-enone

1-ethynyl-4-methyl-cyclohexa-2,5-diene-1,4-diol

4-hydroxy-4-methyl-5-phenyl-cyclohex-2-enone

1-methyl-4-phenyl-cyclohexa-2,5-diene-1,4-diol