2-(4-Methylphenyl)propan-2-ol

Base Information

• Chemical Name: 2-(4-Methylphenyl)propan-2-ol
• CAS No.: 1197-01-9
• Molecular Formula: C10H14O
• Molecular Weight: 150.221
• Hs Code.: 2902909090
• European Community (EC) Number: 214-817-7
• NSC Number: 361057
• UNII: 6TFS69V5BW
• DSSTox Substance ID: DTXSID0024890
• Nikkaji Number: J28.647H
• Wikidata: Q27265496
• Metabolomics Workbench ID: 43961
• ChEMBL ID: CHEMBL3186822
• Mol file: 1197-01-9.mol

Synonyms:4-cymen-8-ol;p-cymen-8-ol

Chemical Property of 2-(4-Methylphenyl)propan-2-ol

Chemical Property:

• Appearance/Colour: colourless to light yellow liquid with acelery-like odour
• Vapor Pressure: 0.156mmHg at 25°C
• Refractive Index: n20/D 1.5185(lit.)
• Boiling Point: 204.848 °C at 760 mmHg
• PKA: 14.63±0.29(Predicted)
• Flash Point: 102.655 °C
• PSA: 20.23000
• Density: 0.979 g/cm³
• LogP: 2.22240
• Storage Temp.: Refrigerator, under inert atmosphere
• Solubility.: Chloroform, Methanol (Slightly)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 150.104465066
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-?(4-?Methylphenyl)?propan-?2-?ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C)(C)O
• Uses: 2-?(4-?Methylphenyl)?propan-?2-?ol can be found in a variety of plants and other sources such as kiwis, pistachio oil and Algerian Thymus munbyanus. There is a study being done to try to extract the compound for the potential use as an antioxidants in an industrial scale for Algerian Thymus munbyanus.

Technology Process of 2-(4-Methylphenyl)propan-2-ol

There total 98 articles about 2-(4-Methylphenyl)propan-2-ol 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: 75.0%

4-methylisopropylbenzene (99-87-6) → p-cymene-8-ol (1197-01-9) + cuminol (536-60-7)

Guidance literature:

With ferredoxin reductase; [2Fe-2S] ferredoxin; cytochrome P₄₅₀ 101B₁ enzyme from Novosphingobium aromaticivorans DSM₁₂₄₄₄; oxygen; NADH; bovine liver catalase; In aq. buffer; at 30 ℃; pH=7.4; Catalytic behavior; Kinetics; Enzymatic reaction;

DOI:10.1039/c4ra14010a

Reference yield:

(E/Z)-3,7-dimethyl-2,6-octadienal (5392-40-5,96680-15-8) → (E)-geranic acid (4698-08-2) + p-cymene-8-ol (1197-01-9) + p‐mentha‐1,5‐dien‐8‐ol (1686-20-0,23727-14-2,38344-42-2,120523-29-7) + cis-Δ2-p-menthene-1,8-diol (20053-40-1) + 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal

Guidance literature:

In dimethyl sulfoxide; at 25 ℃; for 336h;

DOI:10.1080/09168451.2018.1501263

Reference yield:

4-methylisopropylbenzene (99-87-6) → p-cymene-8-ol (1197-01-9) + 2,3-dimethyl-2,3-di-p-tolyl-butane (734-17-8) + para-methylacetophenone (122-00-9)

Guidance literature:

at 140 ℃; Dehydrierung u. Oxydation;

DOI:10.1021/ja01607a030

upstream raw materials:

methyl magnesium iodide

diethyl ether

4-methylbenzoic acid ethyl ester

4-methylisopropylbenzene

Downstream raw materials:

4-methylisopropylbenzene

bis-(1-methyl-1-p-tolyl-ethyl)-peroxide

1-methyl-4-isopropenylbenzene

1-(4-methylphenyl)-1,3,3,6-tetramethylindane

Refernces

• 1、 Hock,Kropf. "-". . p. 173,183, 186. Retrieved 1959.
• 2、 Hall, Emma A.,Bell, Stephen G.. "The efficient and selective biocatalytic oxidation of norisoprenoid and aromatic substrates by CYP101B1 from Novosphingobium aromaticivorans DSM12444". . p. 5762 - 5773. Retrieved 2015.
• 3、 Zhang, Wu,Wei, Qiuyu,Lan, Lingling,Wu, Aiqun,Yin, Xiuju,Shen, Liqun. "Allylic oxidation of cyclic alkenes with molecular oxygen and tert-butyl hydroperoxide over copper-manganese oxides". . p. 357 - 365. Retrieved 2017.
• 4、 Murray, Robert W.,Gu, Hong. "Linear Free Energy Relationship Studies of the Dimethyldioxirane C-H Bond Insertion Reaction". . p. 5673 - 5677. Retrieved 1995.
• 5、 Lubov, Dmitry P.,Bryliakova, Anna A.,Samsonenko, Denis G.,Sheven, Dmitriy G.,Talsi, Evgenii P.,Bryliakov, Konstantin P.. "Palladium-Aminopyridine Catalyzed C?H Oxygenation: Probing the Nature of Metal Based Oxidant". . p. 5109 - 5120. Retrieved 2021/11/10.
• 6、 -. "Method for synthesizing tertiary alcohol by catalytically oxidizing benzyl tertiary C-H bonds of aromatic hydrocarbon through metalloporphyrin". Paragraph 0072-0073. . Retrieved 2020/09/30.