Trimethyl 1,2,4-Cyclohexanetricarboxylate (cis- and trans- mixture) - ≥97%(GC) , CAS No.185855-30-5

CAS: 185855-30-5 Cat. No.: T162615 Molecular Weight: 258.27 PubChem CID: 12616206

GRADE & PURITY ≥97%(GC)

Synonyms

['1,2,4-Cyclohexanetricarboxylic Acid Trimethyl Ester (', 'cis', '- and ', 'trans', '- mixture)']

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

['1, 2, 4-Cyclohexanetricarboxylic Acid Trimethyl Ester (', 'cis', '- and ', 'trans', '- mixture)']

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 504767173
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767173
• Canonical Smiles: COC(=O)C1CCC(C(C1)C(=O)OC)C(=O)OC
• IUPAC Name: trimethyl cyclohexane-1,2,4-tricarboxylate
• InChIKey: DEIJHCATUHBNIH-UHFFFAOYSA-N
• INCHI: 1S/C12H18O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h7-9H,4-6H2,1-3H3
• Isomeric SMILES: COC(=O)C1CCC(C(C1)C(=O)OC)C(=O)OC
• PubChem CID: 12616206
• Molecular Weight: 258.27
• Reaxy-Rn: 2292475

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: Methyl esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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

Chemical and Physical Properties

• Sensitivity: Heat Sensitive
• Refractive Index: 1.47
• Flash Point(°C): 143 °C
• Molecular Weight: 258.269 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 258.11 Da
• Monoisotopic Mass: 258.11 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1