5-Methylisobenzofuran-1(3H)-one

Base Information

• Chemical Name: 5-Methylisobenzofuran-1(3H)-one
• CAS No.: 54120-64-8
• Molecular Formula: C9H8O2
• Molecular Weight: 148.161
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID60202467
• Nikkaji Number: J103.245C
• Wikidata: Q83075738
• Mol file: 54120-64-8.mol

Synonyms:54120-64-8;5-Methylisobenzofuran-1(3H)-one;5-METHYL-3H-ISOBENZOFURAN-1-ONE;5-methyl-3H-2-benzofuran-1-one;5-Methyl-1,3-dihydroisobenzofuran-1-one;5-Methylphthalide;1(3H)-Isobenzofuranone, 5-methyl-;MFCD11505963;5-methyl-1,3-dihydro-2-benzofuran-1-one;SCHEMBL6995518;DTXSID60202467;5-Methyl-2-benzofuran-1(3H)-one;AKOS006325457;5-Methyl-2-benzofuran-1(3H)-one #;SB37583;AS-63994;SY046065;CS-0187163;FT-0659378;A829973;InChI=1/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H

Chemical Property of 5-Methylisobenzofuran-1(3H)-one

Chemical Property:

• Vapor Pressure: 0.000181mmHg at 25°C
• Melting Point: 104-106 °C
• Boiling Point: 329.2°Cat760mmHg
• Flash Point: 136.1°C
• PSA: 26.30000
• Density: 1.211g/cm³
• LogP: 1.66540
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 148.052429494
• Heavy Atom Count: 11
• Complexity: 176

Purity/Quality:

99.3% ^*data from raw suppliers

5-Methyl-3H-isobenzofuran-1-one 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)C(=O)OC2
• Uses: 5-Methyl-1,3-dihydroisobenzofuran-1-one is a reagent used in the synthesis of γ-lactones.

Technology Process of 5-Methylisobenzofuran-1(3H)-one

There total 7 articles about 5-Methylisobenzofuran-1(3H)-one 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: 43.0%

5-methylphthalan → 5-methylphthalide (54120-64-8) + 6-methylisobenzofuran-1(3H)-one (72985-23-0)

Guidance literature:

With oxygen; In water; at 20 ℃; for 24h; Irradiation; Green chemistry;

DOI:10.1039/c9gc02870f

Reference yield: 30.0%

2,4-dimethyl-benzoic acid methyl ester (23617-71-2) → 5-methylphthalide (54120-64-8) + methyl 4-(bromomethyl)-2-methylbenzoate (74733-28-1)

Guidance literature:

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 3.5h; Heating;

DOI:10.1021/jm00137a019

Reference yield:

methanol (67-56-1) + 2,4-dimethyl-benzoic acid (611-01-8) → 5-methylphthalide (54120-64-8) + m-xylene (108-38-3,104809-90-7) + 2,4-Xylenol (105-67-9)

Guidance literature:

at 35 - 40 ℃;

DOI:10.1002/hlca.19380210151

upstream raw materials:

2,4-dimethyl-benzoic acid methyl ester

methanol

2,4-dimethyl-benzoic acid

p-Toluic acid

Downstream raw materials:

3-hydroxy-5-methylisobenzofuran-1(3H)-one

2-Formyl-4-methyl-benzoesaeuremethylester

C₁₅H₁₄O₃

4-methyl-2-formylbenzoic acid

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