2-Methyl-1-phenylpropan-2-ol

Base Information

• Chemical Name: 2-Methyl-1-phenylpropan-2-ol
• CAS No.: 100-86-7
• Molecular Formula: C10H14O
• Molecular Weight: 150.221
• Hs Code.: 29062900
• European Community (EC) Number: 202-896-0
• NSC Number: 46103,27228,5236
• UNII: N95NCI59MI
• DSSTox Substance ID: DTXSID1047601
• Nikkaji Number: J9.769A
• Wikidata: Q27284729
• RXCUI: 2289010
• Metabolomics Workbench ID: 44961
• ChEMBL ID: CHEMBL3183743
• Mol file: 100-86-7.mol

Synonyms:1,1-dimethylphenylethanol

Chemical Property of 2-Methyl-1-phenylpropan-2-ol

Chemical Property:

• Appearance/Colour: Colorless and transparent liquid
• Vapor Pressure: 0.0888mmHg at 25°C
• Melting Point: 23-25 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)
• Boiling Point: 215 °C at 760 mmHg
• PKA: 15.31±0.29(Predicted)
• Flash Point: 81.1 °C
• PSA: 20.23000
• Density: 0.982 g/cm³
• LogP: 2.00000
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Sparingly), DMSO (Sparingly, Heated)
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 150.104465066
• Heavy Atom Count: 11
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-1-phenyl-2-propanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CC(C)(CC1=CC=CC=C1)O
• Uses: 2-Methyl-1-phenyl-2-propanol is used in confecting floral essences, such as lily, narcissus, jasmine and keiskei and other advanced floral essences. Its acetic ester has fresh fragrance so that it has especial value. 2-Methyl-1-phenyl-2-propanol was used in the preparation of 2-methyl-1-phenyl-2-propyl bromide.

Technology Process of 2-Methyl-1-phenylpropan-2-ol

There total 133 articles about 2-Methyl-1-phenylpropan-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: 92.8%

β-phenylisovaleryl p-nitrobenzoyl peroxide (51380-79-1) → 4,4-dimethyl-2-oxo-chroman (29598-22-9) + 2-Methyl-1-phenyl-2-propanol (100-86-7) + (2-methyl-1-propenyl)-benzene (768-49-0) + 3-phenylbut-1-ene (934-10-1) + 2-phenylbut-2-ene (767-99-7,768-00-3,2082-61-3) + 4-nitro-benzoic acid (62-23-7)

Guidance literature:

With P₀ silica; at 40 ℃; Rate constant; reactions without P₀ silica in cyclohexane at the various temperatures;

DOI:10.1021/ja00416a013

Reference yield: 85.0%

2-methyl-1-phenyl-2-propylhydroperoxide (1944-83-8) → 2-Methyl-1-phenyl-2-propanol (100-86-7) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With triphenylphosphine; In methanol; dichloromethane; at 25 ℃; for 0.0333333h; Kinetics;

DOI:10.1016/S0040-4020(98)00444-X

Reference yield: 51.0%

cis-stilben (645-49-8) + 2-methyl-1-phenyl-2-propylhydroperoxide (1944-83-8) → 2-Methyl-1-phenyl-2-propanol (100-86-7) + benzaldehyde (100-52-7) + cis-1,2-diphenyloxirane (1689-71-0) + benzyl alcohol (100-51-6,185532-71-2)

Guidance literature:

With formate buffer (pH 3.2); Fe(TDFPPS)^(3-); In methanol; acetonitrile; at 25 ℃; for 4h; Mechanism; Product distribution; other catalysts, pH, and reaction time;

DOI:10.1039/a809876j

upstream raw materials:

2-chloro-2-methyl-1-phenylpropane

benzyl chloride

acetone

methyl magnesium iodide

Downstream raw materials:

2-methyl-1-phenylpropan-2-yl benzoate

Cyclohexyl-[2-(3,3-dimethyl-3,4-dihydro-isoquinolin-1-yl)-ethyl]-amine

1-benzyl-3,3-dimethyl-3,4-dihydroisoquinoline

2-Methoxy-2-methyl-1-phenyl-propane

Refernces

• 1、 Rowe, Gerard T.,Rybak-Akimova, Elena V.,Caradonna, John P.. "Heterolytic cleavage of peroxide by a diferrous compound generates metal-based intermediates identical to those observed with reactions utilizing oxygen-atom-donor molecules". . p. 8303 - 8311. Retrieved 2008.
• 2、 Roberts, Donald D.. "Cyclobutylcarbinyl p-Bromobenzenesulfonate Solvolysis. A Stady of Response to Solvent Ionizing Strength". . p. 561 - 564. Retrieved 1982.
• 3、 Liao, Shixia,Chi, Yumei,Yu, Hao,Wang, Hongjuan,Peng, Feng. "Tuning the selectivity in the aerobic oxidation of cumene catalyzed by nitrogen-doped carbon nanotubes". . p. 555 - 560. Retrieved 2014.
• 4、 Legacy, Christopher J.,Hope, Taylor O.,Gagné, Yohann,Greenaway, Frederick T.,Frenette, Mathieu,Emmert, Marion H.. "Mechanistic Insights into Fe Catalyzed α-C?H Oxidations of Tertiary Amines". . p. 235 - 246. Retrieved 2021.
• 5、 Singh. "-". . p. 714. Retrieved 1971.
• 6、 Zhou, Wen-Jun,Cao, Guang-Mei,Shen, Guo,Zhu, Xing-Yong,Gui, Yong-Yuan,Ye, Jian-Heng,Sun, Liang,Liao, Li-Li,Li, Jing,Yu, Da-Gang. "Visible-Light-Driven Palladium-Catalyzed Radical Alkylation of C?H Bonds with Unactivated Alkyl Bromides". . p. 15683 - 15687. Retrieved 2017.
• 7、 Smegal, John A.,Hill, Craig L.. "Hydrocarbon Functionalization by the (Iodosylbenzene)manganese(IV) Porphyrin Complexes from the (Tetraphenylporphinato)manganese(III)-Iodosylbenzene Catalytic Hydrocarbon Oxidation System. Mechanism and Reaction Chemistry". . p. 3515 - 3521. Retrieved 1983.
• 8、 Bly,R.S. et al.. "". . p. 3722 - 3729. Retrieved 1970.
• 9、 Clifford,Waters. "". . p. 2796,2802, 2804. Retrieved 1965.
• 10、 Shilpa,Gayathri. "A polymer-supported diacetatobis(2-quinolylbenzimidazole)copper(II) complex as an efficient catalyst for oxidation of alcohols with tert-butyl hydroperoxide". . p. 53 - 62. Retrieved 2013.