Trimethyl 1，3，5-benzenetricarboxylate - ≥98%(GC) , CAS No.2672-58-4

CAS: 2672-58-4 Cat. No.: T137552 Molecular Weight: 252.22 Beilstein Registry Number: 9(4)3748 EC Number: 220-215-5 PubChem CID: 75881

GRADE & PURITY ≥98%(GC)

Synonyms

Trimethyl benzene-1,3,5-tricarboxylate | 1,3,5-Benzenetricarboxylic acid, trimethyl ester | Trimesic acid trimethyl ester | Trimethyl trimesate | Trimethyl-1.3.5-benzene tricarboxylate | Trimethyl 1,3,5-benzenetricarboxylate | MFCD00008434 | NSC-61883 | 3

Storage

Room temperature

Shipped In

Normal

Overview

Trimethyl 1,3,5-benzoic acid has been used to synthesize yttrium triyttrium with open framework.

Specifications

Synonyms

Trimethyl benzene-1, 3, 5-tricarboxylate | 1, 3, 5-Benzenetricarboxylic acid, trimethyl ester | Trimesic acid trimethyl ester | Trimethyl trimesate | Trimethyl-1.3.5-benzene tricarboxylate | Trimethyl 1, 3, 5-benzenetricarboxylate | MFCD00008434 | NSC-61883 | 3

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488185178
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185178
• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC
• IUPAC Name: trimethyl benzene-1,3,5-tricarboxylate
• InChIKey: RGCHNYAILFZUPL-UHFFFAOYSA-N
• INCHI: 1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)C(=O)OC)C(=O)OC
• WGK Germany: 3
• PubChem CID: 75881
• Molecular Weight: 252.22
• Beilstein: 9(4)3748
• Reaxy-Rn: 2219698

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Tricarboxylic acids and derivatives Benzoyl derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 230°C/0.5mmHg
• Melt Point(°C): 144 - 148°C
• Molecular Weight: 252.220 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 252.063 Da
• Monoisotopic Mass: 252.063 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xingxing Huang, Yingzhang Shi, Cheng Liu, Zhiwen Wang, Jinhong Bi, Jimmy C. Yu, Ling Wu.  (2023)  Enhanced photocatalytic nitrogen fixation on Cu2O clusters/MIL-100(Fe) heterojunction.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2023.158443]

2. Shaofang Ma, Zihan Zhu, Jianfei Xu, Jing Wang, Xinjing Tang, Wei Bian.  (2023)  One-step synthesis of novel carbon dots through cross amide formation of benzene-1,3,5-triamine and trimethyl 1,3,5-benzenetricarboxylate for fluorescence Hg2+ detection.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2023.111485]

3. Danni Wang, Quanshou Feng, Yiting Luo, Weimin Wang, Yinghua Yan, Chuan-Fan Ding.  (2023)  Self-assembly of hydrazide-linked porous organic polymers rich in titanium for efficient enrichment of glycopeptides and phosphopeptides from human serum.  ANALYST,  148  (14): (3392-3402).  [PMID:37368458] [10.1039/D3AN00709J]

4. Siyu Jiang, Wenjuan Han, Luan Fang, Shu Zhang, Xiangxin Xue, Ping Nie, Bo Liu, Cuimei Zhao, Ming Lu, Limin Chang.  (2024)  Achieving Non-Interfacial Blocking Zinc Ion Transport Based on MOF Derived Manganese Oxides and Amorphous Carbon Hybrid Materials.  CHEMISTRY-A EUROPEAN JOURNAL,      [PMID:38946439] [10.1002/chem.202401802]

5. Changlai Li, Haoran Xie, Shijian Zhou, Hao Hu, Guangyuan Chen, Zheng Wei, Jingjing Jiang, Jinping Qin, Zewu Zhang, Yan Kong.  (2024)  The structure-activity relationship for the electron-donating functional groups in hydrazone-linked COFs and their photocatalytic H2O2 production.  MATERIALS RESEARCH BULLETIN,      [PMID:] [10.1016/j.materresbull.2024.112697]

6. Qi Chen, Xingxing Huang, Cheng Liu, Yueling Chen, Jionghua Wu, Jimmy C. Yu, Ling Wu.  (2025)  MoS2 nanoparticles/MIL-100(Fe) heterojunction with Type II interfacial charge transfer for efficient photocatalytic nitrogen reduction.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2025.116386]