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

CAS: 20820-77-3 Cat. No.: T342772 Summenformel: C₉H₁₂O₆ Molekulargewicht: 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

Übersicht

Trimethyl Aconitate is a protected Aconitic Acid.

Specifications

Synonyme

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-

Spezifikationen & Reinheit

≥95%, mixture of cis and trans isomers

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

504763689

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763689

Kanonisches Lächeln

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-

Isomere SMILES

COC(=O)C/C(=C/C(=O)OC)/C(=O)OC

PubChem CID

5356860

Molekulargewicht

216.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 20820-77-3, the molecular formula is C9H12O6, and the molecular weight is 216.19 g/mol. InChIKey DZAIBGWGBBQGPZ-XQRVVYSFSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.