3-Methyl-benzenebutanol

Base Information

• Chemical Name: 3-Methyl-benzenebutanol
• CAS No.: 51918-83-3
• Molecular Formula: C11H16 O
• Molecular Weight: 164.247
• European Community (EC) Number: 257-511-9
• DSSTox Substance ID: DTXSID501314271
• Nikkaji Number: J294.945H
• Mol file: 51918-83-3.mol

Synonyms:51918-83-3;3-Methyl-benzenebutanol;3-methylbenzenebutanol;3-Methylbenzene-1-butanol;4-(M-tolyl)butan-1-ol;SCHEMBL5303210;DTXSID501314271;AKOS013840341;CS-0453229

Chemical Property of 3-Methyl-benzenebutanol

Chemical Property:

• Vapor Pressure: 0.00204mmHg at 25°C
• Refractive Index: 1.52
• Boiling Point: 278.5°Cat760mmHg
• PKA: 15.16±0.10(Predicted)
• Flash Point: 119.9°C
• PSA: 20.23000
• Density: 0.971g/cm³
• LogP: 2.31000
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 112

Purity/Quality:

98%Min ^*data from raw suppliers

BENZENEBUTANOL,3-METHYL- 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)CCCCO

Technology Process of 3-Methyl-benzenebutanol

There total 3 articles about 3-Methyl-benzenebutanol 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: 44.0%

4-(m-tolyl)but-3-yn-1-ol → 4-(m-tolyl)-1-butanol (51918-83-3)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; Inert atmosphere;

DOI:10.1021/jacs.1c05206

Reference yield:

3-Iodotoluene (625-95-6) → 4-(m-tolyl)-1-butanol (51918-83-3)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / 3 h / 117 °C / Inert atmosphere

2: palladium 10% on activated carbon; hydrogen / methanol / 0.5 h / 20 °C

With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; palladium 10% on activated carbon; hydrogen; triethylamine; In methanol; 1: |Sonogashira Cross-Coupling;

DOI:10.1002/cmdc.201600249

Reference yield:

→ 4-(m-tolyl)-1-butanol (51918-83-3)

Guidance literature:

m-Xylol, CH2=CH-CH2-OH, (CH3)3C-O-OH, 300grad, 2h;

upstream raw materials:

3-Iodotoluene

Refernces

• 1、 Sooriyaarachchi, Sanjeewani,Chofor, René,Risseeuw, Martijn D. P.,Bergfors, Terese,Pouyez, Jenny,Dowd, Cynthia S.,Maes, Louis,Wouters, Johan,Jones, T. Alwyn,Van Calenbergh, Serge,Mowbray, Sherry L.. "Targeting an Aromatic Hotspot in Plasmodium falciparum 1-Deoxy-d-xylulose-5-phosphate Reductoisomerase with β-Arylpropyl Analogues of Fosmidomycin". . p. 2024 - 2036. Retrieved 2016/10/22.