Trimethyl Aconitate - ≥95%, mixture of cis and trans isomers , CAS No.20820-77-3

CAS: 20820-77-3 Cat. No.: T342772 Molecular Weight: 216.19 PubChem CID: 5356860

GRADE & PURITY ≥95%, mixture of cis and trans isomers

Synonyms

DZAIBGWGBBQGPZ-XQRVVYSFSA-N | Trimethyl aconitate | 1-Propene-1,2,3-tricarboxylic acid, trimethyl ester, (Z)- | NSC67343 | NSC-67343 | 3-Methoxycarbonyl-pent-2-enedioic acid dimethyl ester | Aconitic acid, trimethyl ester | Trimethyl (1Z)-1-propene-1,2,3-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Trimethyl Aconitate is a protected Aconitic Acid.

Specifications

Synonyms

DZAIBGWGBBQGPZ-XQRVVYSFSA-N | Trimethyl aconitate | 1-Propene-1, 2, 3-tricarboxylic acid, trimethyl ester, (Z)- | NSC67343 | NSC-67343 | 3-Methoxycarbonyl-pent-2-enedioic acid dimethyl ester | Aconitic acid, trimethyl ester | Trimethyl (1Z)-1-propene-1, 2, 3-

Specifications & Purity

≥95%, mixture of cis and trans isomers

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504763689
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763689
• Canonical Smiles: COC(=O)CC(=CC(=O)OC)C(=O)OC
• IUPAC Name: trimethyl (Z)-prop-1-ene-1,2,3-tricarboxylate
• InChIKey: DZAIBGWGBBQGPZ-XQRVVYSFSA-N
• INCHI: 1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4-
• Isomeric SMILES: COC(=O)C/C(=C/C(=O)OC)/C(=O)OC
• PubChem CID: 5356860
• Molecular Weight: 216.19

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 Methyl esters Enoate 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 - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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

Chemical and Physical Properties

• Molecular Weight: 216.190 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 216.063 Da
• Monoisotopic Mass: 216.063 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1