2,3,5,6-Tetramethylbenzyl alcohol

Base Information

• Chemical Name: 2,3,5,6-Tetramethylbenzyl alcohol
• CAS No.: 78985-13-4
• Molecular Formula: C11H16 O
• Molecular Weight: 164.247
• Hs Code.: 2906299090
• DSSTox Substance ID: DTXSID80426729
• Nikkaji Number: J307.956B
• Wikidata: Q82239555
• Mol file: 78985-13-4.mol

Synonyms:2,3,5,6-TETRAMETHYLBENZYL ALCOHOL;78985-13-4;(2,3,5,6-tetramethylphenyl)methanol;2,3,5,6-TETRAMETHYLBENZYLALCOHOL;SCHEMBL357122;DTXSID80426729;QVMOEEBACLJUFD-UHFFFAOYSA-N;2,3,5,6-Tetramethylbenzenemethanol;MFCD00051485;2,3,5,6-Tetramethyl benzyl alcohol;AKOS009156576;AS-75865;CS-0331047;FT-0609441;2,3,5,6-Tetramethylbenzyl alcohol, AldrichCPR;EN300-1252138;J-506881;J-640266;J-800273;F0781-0008

Chemical Property of 2,3,5,6-Tetramethylbenzyl alcohol

Chemical Property:

• Vapor Pressure: 0.0155mmHg at 25°C
• Melting Point: 110-111°C
• Refractive Index: 1.53
• Boiling Point: 245.2°C at 760 mmHg
• Flash Point: 110.7°C
• PSA: 20.23000
• Density: 0.975g/cm³
• LogP: 2.41250
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 130

Purity/Quality:

98%Min ^*data from raw suppliers

2,3,5,6-TetramethylbenzylAlcohol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1C)CO)C)C

Technology Process of 2,3,5,6-Tetramethylbenzyl alcohol

There total 4 articles about 2,3,5,6-Tetramethylbenzyl alcohol 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: 27.0%

2,3,5,6-tetramethylbenzoic acid (2604-45-7) → (2,3,5,6-tetramethylphenyl)methanol (78985-13-4)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at -30 ℃; Inert atmosphere; Reflux;

DOI:10.1021/ja202254x

Reference yield:

di(2,3,5,6-tetramethylbenzyl) peroxydicarbonate (138556-69-1) → carbon dioxide (124-38-9,18923-20-1) + 2,3,5,6-tetramethylbenzaldehyde (17432-37-0) + (2,3,5,6-tetramethylphenyl)methanol (78985-13-4) + {2-[2-(2-Hydroxymethyl-3,4,6-trimethyl-phenyl)-ethyl]-3,5,6-trimethyl-phenyl}-methanol

Guidance literature:

In tetrahydrofuran; at 60 ℃; Rate constant; Thermodynamic data; E(act.), ΔH(excit.), ΔS(excit.); var. solvents;

Reference yield:

2,3,5,6-tetramethylbenzaldehyde (17432-37-0) → (2,3,5,6-tetramethylphenyl)methanol (78985-13-4)

Guidance literature:

With borane-THF;

upstream raw materials:

di(2,3,5,6-tetramethylbenzyl) peroxydicarbonate

2,3,5,6-tetramethylbenzaldehyde

2,3,5,6-tetramethylbenzoic acid

Downstream raw materials:

2,3,5,6-tetramethylbenzyl chloroformate

3-Butylsulfanylmethyl-1,2,4,5-tetramethyl-benzene

iodomethylbenzene

2,3,5,6-tetramethylbenzyltrimethylphosphonium bromide

Refernces

• 1、 -. "CHEMICAL ENCODING TECHNOLOGY FOR COMBINATORIAL SYNTHESIS". Page 10. . Retrieved 2008/06/13.
• 2、 Fomin, V. A.,Etlis, I. V.,Kurskii, Yu. A.,Nozrina, F. D.,Chervyakova, G. N.,Shmuilovich, S. M.. "THERMAL DISSOCIATION OF DI(ALKYLBENZYL)NAPHTHYL>PEROXYDICARBONATES IN RELATION TO THE STRUCTURE OF THE ALKYL AROMATIC FRAGMENTS". . p. 811 - 819. Retrieved 2007/10/02.