4-Methylbenzyl acetate

Base Information

• Chemical Name: 4-Methylbenzyl acetate
• CAS No.: 2216-45-7
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 38220090
• European Community (EC) Number: 218-689-3
• NSC Number: 7001
• UNII: TA0024O8DI
• DSSTox Substance ID: DTXSID5051866
• Nikkaji Number: J32.790E
• Wikidata: Q27289858
• Metabolomics Workbench ID: 49058
• Mol file: 2216-45-7.mol

Synonyms:4-methylbenzyl acetate

Chemical Property of 4-Methylbenzyl acetate

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.091mmHg at 25°C
• Melting Point: 40 °C
• Refractive Index: 1.501
• Boiling Point: 224.476 °C at 760 mmHg
• Flash Point: 98.042 °C
• PSA: 26.30000
• Density: 1.036 g/cm³
• LogP: 2.05810
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

4-METHYLBENZYL ACETATE ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)COC(=O)C

Technology Process of 4-Methylbenzyl acetate

There total 85 articles about 4-Methylbenzyl acetate 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: 90.0%

(E)-1,4-dimethyl-4-nitrocyclohexa-2,5-dienyl acetate (54874-32-7) → 4-Methylbenzyl alcohol (589-18-4) + mononitro-p-xylene (89-58-7) + p-methylbenzyl alcohol acetate (2216-45-7) + 4-methyl-benzaldehyde (104-87-0)

Guidance literature:

With sulfuric acid; at 25 ℃; Product distribution; reagents ratio; deuterium isotope effect;

DOI:10.1021/ja00398a031

Reference yield: 82.7%

para-xylene (106-42-3) + acetic acid (64-19-7,77671-22-8) → terephthalic acid (100-21-0) + p-methylbenzyl alcohol acetate (2216-45-7) + terephthalaldehyde, (623-27-8) + p-Toluic acid (99-94-5)

Guidance literature:

With oxygen; manganese(II) acetate; cobalt(II) bromide; In acetic acid; at 189.85 ℃; for 3h; under 15200 Torr; Further byproducts given;

DOI:10.1246/cl.2002.212

Reference yield: 77.7%

4-Methylbenzyl alcohol (589-18-4) + acetic acid (64-19-7,77671-22-8) → p-methylbenzyl alcohol acetate (2216-45-7) + 4-methyl-benzaldehyde (104-87-0)

Guidance literature:

With oxygen; zirconium-cobalt-manganese; sodium bromide; at 80 ℃; Kinetics; atmospheric pressure;

DOI:10.1002/adsc.200505394

upstream raw materials:

4-Methylbenzyl alcohol

para-xylene

acetic anhydride

4-methyl-N,N-dimethylbenzylamine

Downstream raw materials:

3-hydroxymethyl-benzoic acid

1,4-bis(hydroxymethyl)benzene diacetate

4-Methylbenzyl alcohol

4-(acetoxymethyl)benzaldehyde

Refernces

• 1、 Behera, Satyaranjan,Patra, Braja N.. "An efficient, economical and eco-friendly acylation of alcohols and amines by alum doped nanopolyaniline under solvent free condition". . . Retrieved 2021/08/06.
• 2、 Ostrovskii, Vladimir S.,Runikhina, Sofiya A.,Afanasyev, Oleg I.,Chusov, Denis. "Rhodium-Catalyzed Reductive Esterification Using Carbon Monoxide as a Reducing Agent". supporting information. p. 4116 - 4121. Retrieved 2020/07/13.