3-Acetoxy-4,6-dimethylbenzoic acid methyl ester

Base Information

Chemical Name:3-Acetoxy-4,6-dimethylbenzoic acid methyl ester
CAS No.:220504-76-7
Molecular Formula:C₁₂H₁₄O₄
Molecular Weight:222.241
Hs Code.:
DSSTox Substance ID:DTXSID601269899
Nikkaji Number:J1.095.381B

Synonyms:220504-76-7;DTXSID601269899;Methyl 5-(acetyloxy)-2,4-dimethylbenzoate;3-Acetoxy-4,6-dimethylbenzoic acid methyl ester

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Chemical Property of 3-Acetoxy-4,6-dimethylbenzoic acid methyl ester

Chemical Property:

XLogP3:2.3
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:222.08920892
Heavy Atom Count:16
Complexity:274

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC1=CC(=C(C=C1C(=O)OC)OC(=O)C)C

Technology Process of 3-Acetoxy-4,6-dimethylbenzoic acid methyl ester

There total 6 articles about 3-Acetoxy-4,6-dimethylbenzoic acid methyl ester 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: 92.0%

: 50790-71-1
methyl 2,4-dimethyl-5-hydroxybenzene-1-carboxylate

: 108-24-7
acetic anhydride

: 220504-76-7
methyl 2,4-dimethyl-5-acetoxybenzoate

Guidance literature:: With dmap; triethylamine; In dichloromethane; for 2h; Ambient temperature;
DOI:10.1021/jo980564+

Reference yield:

: 220504-75-6
2,4-dimethyl-5-nitrobenzoic acid

: 220504-76-7
methyl 2,4-dimethyl-5-acetoxybenzoate

Guidance literature:: Multi-step reaction with 5 steps

1: 95 percent / conc. H₂SO₄ / Heating; overnight

2: 85 percent / cyclohexene / Pd-C / ethanol / 16 h / Heating

3: 86 percent / aq. H₂SO₄, NaNO₂ / 0 - 100 °C

4: 86 percent / H₂SO₄ / Heating

5: 92 percent / Et₃N, DMAP / CH₂Cl₂ / 2 h / Ambient temperature

With dmap; sulfuric acid; triethylamine; cyclohexene; sodium nitrite; palladium on activated charcoal; In ethanol; dichloromethane;
DOI:10.1021/jo980564+

Reference yield:

: 202264-66-2
methyl 2,4-dimethyl-5-nitrobenzoate

: 220504-76-7
methyl 2,4-dimethyl-5-acetoxybenzoate

Guidance literature:: Multi-step reaction with 4 steps

1: 85 percent / cyclohexene / Pd-C / ethanol / 16 h / Heating

2: 86 percent / aq. H₂SO₄, NaNO₂ / 0 - 100 °C

3: 86 percent / H₂SO₄ / Heating

4: 92 percent / Et₃N, DMAP / CH₂Cl₂ / 2 h / Ambient temperature

With dmap; sulfuric acid; triethylamine; cyclohexene; sodium nitrite; palladium on activated charcoal; In ethanol; dichloromethane;
DOI:10.1021/jo980564+