Trimethyl citrate - ≥98% , CAS No.1587-20-8

CAS: 1587-20-8 Cat. No.: T112698 Molecular Weight: 234.2 Beilstein Registry Number: 1796169 EC Number: 216-449-2 PubChem CID: 74112

GRADE & PURITY ≥98%

Synonyms

1,2,3-Propanetricarboxylicacid, 2-hydroxy-, 1,2,3-trimethyl ester | NCIOpen2_004149 | Trimethyl citrate | HDDLVZWGOPWKFW-UHFFFAOYSA-N | SCHEMBL168730 | TRIMETHYLCITRATE | 1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate | 1,3-Propanetricarboxylic aci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 2, 3-Propanetricarboxylicacid, 2-hydroxy-, 1, 2, 3-trimethyl ester | NCIOpen2_004149 | Trimethyl citrate | HDDLVZWGOPWKFW-UHFFFAOYSA-N | SCHEMBL168730 | TRIMETHYLCITRATE | 1, 2, 3-trimethyl 2-hydroxypropane-1, 2, 3-tricarboxylate | 1, 3-Propanetricarboxylic aci

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184871
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184871
• Canonical Smiles: COC(=O)CC(CC(=O)OC)(C(=O)OC)O
• IUPAC Name: trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
• InChIKey: HDDLVZWGOPWKFW-UHFFFAOYSA-N
• INCHI: 1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
• Isomeric SMILES: COC(=O)CC(CC(=O)OC)(C(=O)OC)O
• WGK Germany: 3
• PubChem CID: 74112
• Molecular Weight: 234.2
• Beilstein: 1796169
• Reaxy-Rn: 1796169

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Fatty acid methyl esters Tertiary alcohols Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Methyl ester - Tertiary alcohol - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Associated Targets(Human)

A549 (127892 Activities)

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Bacillus cereus (7522 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Methanol almost transparency
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 176°C
• Melt Point(°C): 79°C
• Molecular Weight: 234.200 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 234.074 Da
• Monoisotopic Mass: 234.074 Da
• Topological Polar Surface Area: 99.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 266.000
• 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. Shuai Sun, Wenxun Sun, Ruiyu Zhang, Yifei Ding, Linghui Meng, Yongping Bai.  (2023)  Trifunctional Trimethyl Citrate Modified Poly(ethylene terephthalate) with Enhanced Tensile Strength and Elongation.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.3c00505]

2. Yuanji Gao, Yijun Liu, Xingyu Li, Kaineng Huang.  (2024)  Arc plasma for high-efficiency ionization and scavenging of plasticizers in wrap films.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38262215] [10.1016/j.chroma.2024.464663]

3. Liwei Shen, Guosheng Ai, Hanguang Liu, Lianggen Zhu, Lu Lai, Xuemin Yan, Weichu Yu, Yuanzhu Mi.  (2024)  Synthesis and demulsification performance of a novel low-temperature demulsifier based on trimethyl citrate.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:38718501] [10.1016/j.jhazmat.2024.134543]

4. Yu Ding, Huan Li, Junhong Jia, Shikun Ouyang, Wei Jiang, Lingrui Chen, Yajun Zhao, Zejun Zhang, Yuanzhu Mi.  (2024)  Synthesis of a demulsifier for treating crude oil-in-water emulsion through a straightforward low-temperature process.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.125635]

5. Zhao Cui, Jiameng Li, Caifeng Li, Shiwen Deng, Wei Liu, Tong Lei, Junxian Cao, Ziyi Wang, Xiaoxu Wang, Shuhua Ma, Yinhua Zhu, Hongjun Yang, Peng Chen.  (2025)  Identifying the target, mechanism, and agonist of α-ketoglutaric acid in delaying mesenchymal stem cell senescence.  Cell Reports,      [PMID:40570373] [10.1016/j.celrep.2025.115917]