2-Methyl-2-phenylpropane-1,3-diol

Base Information

• Chemical Name: 2-Methyl-2-phenylpropane-1,3-diol
• CAS No.: 24765-53-5
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• Hs Code.: 2906299090
• European Community (EC) Number: 246-451-9
• NSC Number: 108726
• DSSTox Substance ID: DTXSID00179482
• Nikkaji Number: J124.271G
• Wikidata: Q83050026
• Mol file: 24765-53-5.mol

Synonyms:2-Methyl-2-phenylpropane-1,3-diol;24765-53-5;2-METHYL-2-PHENYL-PROPANE-1,3-DIOL;1,3-Propanediol, 2-methyl-2-phenyl-;2-Methyl-2-phenyl-1,3-propanediol;EINECS 246-451-9;NSC108726;SCHEMBL245863;DTXSID00179482;2-methyl-2-phenyl-3-hydroxypropanol;AKOS006275452;NSC 108726;NSC-108726;SB36165;2-Methyl-2-phenyl-1,3-propanediol #;CS-0433405;F79734;AB-131/42300843

Chemical Property of 2-Methyl-2-phenylpropane-1,3-diol

Chemical Property:

• Vapor Pressure: 0.000138mmHg at 25°C
• Refractive Index: 1.543
• Boiling Point: 319.8 °C at 760 mmHg
• Flash Point: 156 °C
• PSA: 40.46000
• Density: 1.099 g/cm³
• LogP: 0.92890
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 124

Purity/Quality:

99% ^*data from raw suppliers

2-Methyl-2-phenyl-propane-1,3-diol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CO)(CO)C1=CC=CC=C1

Technology Process of 2-Methyl-2-phenylpropane-1,3-diol

There total 10 articles about 2-Methyl-2-phenylpropane-1,3-diol 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: 91.0%

diethyl 2-methyl-2-phenylmalonate (34009-61-5) → 2-methyl-2-phenylpropane-1,3-diol (24765-53-5)

Guidance literature:

With sodium tetrahydroborate; bromine; In 1,2-dimethoxyethane; at 0 - 20 ℃; for 15h;

DOI:10.1016/j.tetlet.2007.12.001

Reference yield:

C14H22O2 → 2-methyl-2-phenylpropane-1,3-diol (24765-53-5)

Guidance literature:

C₁₄H₂₂O₂; With lithium aluminium tetrahydride; In tetrahydrofuran; at -20 ℃; for 0.166667h;

With water; In tetrahydrofuran; ethyl acetate;

Reference yield:

diethyl 2-phenylmalonate (83-13-6) → 2-methyl-2-phenylpropane-1,3-diol (24765-53-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: NaH / dimethylformamide / 0.17 h / 0 °C

1.2: 98 percent / dimethylformamide / 18 h

2.1: 75 percent / LAH / diethyl ether / 18 h / 20 °C

With lithium aluminium tetrahydride; sodium hydride; In diethyl ether; N,N-dimethyl-formamide;

DOI:10.1021/ja0382361

upstream raw materials:

formaldehyd

2-Phenylpropanal

3-methyl-3-phenyloxetan-2-one

2,2-Di-tert-butyl-5-methyl-5-phenyl-[1,3,2]dioxasilinane

Downstream raw materials:

2,5-Dimethyl-5-phenyl-[1,3]dioxan

acetic acid-(3-bromo-2-methyl-2-phenyl-propyl ester)

3-(3,5-bis(trifluoromethyl)benzyloxy)-2-methyl-2-phenylpropan-1-ol

3-Methyl-3-phenyl-thietan

Refernces

• 1、 Fan, Rong,Liu, Binbin,Zheng, Tianyu,Xu, Kun,Tan, Chen,Zeng, Tianlong,Su, Shuaisong,Tan, Jiajing. "An aryne triggered ring-opening fluorination of cyclic thioethers with potassium fluoride". supporting information. p. 7081 - 7084. Retrieved 2018/07/05.
• 2、 Tudge, Matthew,Mashima, Hiroko,Savarin, Cecile,Humphrey, Guy,Davies, Ian. "Facile reduction of malonate derivatives using NaBH4/Br2: an efficient route to 1,3-diols". . p. 1041 - 1044. Retrieved 2008/09/17.