Thymol acetate

Base Information

• Chemical Name: Thymol acetate
• CAS No.: 528-79-0
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2915390090
• European Community (EC) Number: 208-442-8
• NSC Number: 406522
• UNII: 6I29126I5V
• DSSTox Substance ID: DTXSID40862124
• Nikkaji Number: J6.677J
• Wikidata: Q27108438
• Metabolomics Workbench ID: 67832
• ChEMBL ID: CHEMBL3343661
• Mol file: 528-79-0.mol

Synonyms:Thymol acetate;Thymyl acetate;Acetylthymol;528-79-0;O-Acetylthymol;Thymol, acetate;(5-methyl-2-propan-2-ylphenyl) acetate;Acetyl thymol;Phenol, 5-methyl-2-(1-methylethyl)-, acetate;CHEBI:9583;UNII-6I29126I5V;Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate;EINECS 208-442-8;6I29126I5V;NSC 406522;NSC-406522;AI3-03427;Thymol derivative, 17;THYMOL ACETATE [MI];SCHEMBL250091;CHEMBL3343661;DTXSID40862124;BDBM248169;HMS1728G14;2-Isopropyl-5-methylphenol acetate;NSC406522;2-Isopropyl-5-methylphenyl acetate #;(2-isopropyl-5-methyl-phenyl) acetate;5-methyl-2-(propan-2-yl)phenyl acetate;C09909;EN300-22486452;Q27108438

Chemical Property of Thymol acetate

Chemical Property:

• Vapor Pressure: 0.0286mmHg at 25°C
• Melting Point: 122.2-125.0 °C
• Refractive Index: 1.4913 (estimate)
• Boiling Point: 245.5°Cat760mmHg
• Flash Point: 94.2°C
• PSA: 26.30000
• Density: 0.994g/cm³
• LogP: 3.04370
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 199

Purity/Quality:

99%, ^*data from raw suppliers

THYMOL ACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Thymol acetate

There total 19 articles about Thymol 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: 98.0%

thymol (89-83-8) + acetyl chloride (75-36-5) → 2-isopropyl-5-methylphenyl acetate (528-79-0)

Guidance literature:

With sodium hydroxide; for 0.0416667h; microwave irradiation;

DOI:10.1023/B:RUGC.0000025504.59745.09

Reference yield: 98.0%

thymol (89-83-8) + acetyl chloride (75-36-5) → 2-isopropyl-5-methylphenyl acetate (528-79-0)

Guidance literature:

thymol; Amberlite IRA-400 (chloride form) resin; With sodium hydroxide;

acetyl chloride;

DOI:10.1080/00304940009355961

Reference yield: 97.0%

thymol (89-83-8) + acetic anhydride (108-24-7) → 2-isopropyl-5-methylphenyl acetate (528-79-0)

Guidance literature:

samarium(III) trifluoromethanesulfonate; at 20 ℃; for 0.25h;

DOI:10.1080/07328300801991245

upstream raw materials:

thymol

acetyl chloride

acetic anhydride

thymol anion

Downstream raw materials:

1,2-dihydro-6-(4-hydroxy-5-isopropyl-2-methylphenyl)-2-oxo-4-(thiophen-2-yl)pyridine-3-carbonitrile

1,2-dihydro-6-(4-hydroxy-5-isopropyl-2-methylphenyl)-4-(4-methoxyphenyl)-2-oxo-pyridine-3-carbonitrile

1,2-dihydro-6-(4-hydroxy-5-isopropyl-2-methylphenyl)-4-(3-methoxyphenyl)-2-oxo-pyridine-3-carbonitrile

4-(2-chlorophenyl)-1,2-dihydro-6-(4-hydroxy-5-isopropyl-2-methylphenyl)-2-oxopyridine-3-carbonitrile

Refernces

• 1、 Nunes, Daiana O. S.,Vinturelle, Rafaelle,Martins, Francislene J.,dos Santos, Thiago F.,Valverde, Alessandra Leda,Ribeiro, Carlos Magno R.,Castro, Helena C.,Folly, Evelize. "Biotechnological Potential of Eugenol and Thymol Derivatives Against Staphylococcus aureus from Bovine Mastitis". . p. 1846 - 1855. Retrieved 2021/04/29.
• 2、 Schreiner, Linda,Bauer, Johannes,Ortner, Eva,Buettner, Andrea. "Structure-Odor Activity Studies on Derivatives of Aromatic and Oxygenated Monoterpenoids Synthesized by Modifying p-Cymene". supporting information. p. 834 - 842. Retrieved 2020/03/30.