Lot numbers can be found on the outside label of a product:
Methyl 3,4-dimethylbenzoate
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CAS No. 38404-42-1
- Cat. No. CS-0187734
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 38404-42-1
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General Information
- CAS No. 38404-42-1
- Cat. No. CS-0187734
- Purity ≥98%
- MDL No. None
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₂O₂
- Molecular Weight 164.20
- Synonym(s) Benzoic acid, 3,4-dimethyl-, methyl ester
- SMILES CC1=CC=C(C=C1C)C(=O)OC
Description
Methyl 3,4-dimethylbenzoate features a benzene ring with two methyl groups at the 3- and 4-positions and a methyl ester at the 1-position. This configuration imparts enhanced solubility in organic solvents and stability under standard bench conditions. The compound serves as a valuable intermediate in synthetic routes to bioactive molecules and functional materials.
Application
Methyl 3,4-dimethylbenzoate serves as a versatile synthetic intermediate in organic synthesis, enabling selective functionalization at the aromatic ring due to its electron-donating methyl groups. The ester functionality provides a stable handle for subsequent transformations, including hydrolysis, reduction, or cross-coupling reactions. Its bench-stable nature and ease of purification make it well-suited for use in multi-step syntheses of pharmaceuticals and agrochemicals.
Synthesis
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Route1
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67-56-1 -
In-stock
619-04-5 - ~98%
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In-stock
38404-42-1
References
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Woodhead, Andrew J.; Angove, Hayley; Carr, Maria G.; Chessari, Gianni; Congreve, Miles; Coyle, Joseph E.; Cosme, Jose; Graham, Brent; Day, Philip J.; Downham, Robert; Fazal, Lynsey; Feltell, Ruth; Figueroa, Eva; Frederickson, Martyn; Lewis, Jonathan; McMenamin, Rachel; Murray, Christopher W.; O'Brien, M. Alistair; Parra, Lina; Patel, Sahil; Phillips, Theresa; Rees, David C.; Rich, Sharna; Smith, Donna-Michelle; Trewartha, Gary; Vinkovic, Mladen; Williams, Brian; Woolford, Alison J.-A. Journal of Medicinal Chemistry, 2010 , vol. 53, # 16 p. 5956 - 5969
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Route2
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In-stock
619-04-5
- ~95%
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In-stock
38404-42-1
References
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Rational Drug Design Laboratories Patent: US5698580 A1, 1997 ;
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Route3
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67-56-1
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In-stock
6966-10-5 - ~92%
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In-stock
38404-42-1
References
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Wang, Lianyue; Li, Jun; Dai, Wen; Lv, Ying; Zhang, Yi; Gao, Shuang Green Chemistry, 2014 , vol. 16, # 4 p. 2164 - 2173
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 26.3
- LogP 2.09004
- H_Acceptors 2
- H_Donors 0
- Rotatable_Bonds 1
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