Hexamethyl Benzenehexacarboxylate - ≥98%(GC) , CAS No.6237-59-8

CAS: 6237-59-8 Cat. No.: H157382 Molecular Weight: 426.33 EC Number: 677-968-1

GRADE & PURITY ≥98%(GC)

Synonyms

BQLICNRRYLYEDI-UHFFFAOYSA-N | Mellitic acid, hexamethyl ester | Hexamethyl 1,2,3,4,5,6-benzenehexacarboxylate # | Benzenehexacarboxylic Acid Hexamethyl Ester | BENZENEHEXACARBOXYLICACIDHEXAMETHYLESTER | NSC70056 | NSC-70056 | Mellitic Acid Hexamethyl Este

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BQLICNRRYLYEDI-UHFFFAOYSA-N | Mellitic acid, hexamethyl ester | Hexamethyl 1, 2, 3, 4, 5, 6-benzenehexacarboxylate # | Benzenehexacarboxylic Acid Hexamethyl Ester | BENZENEHEXACARBOXYLICACIDHEXAMETHYLESTER | NSC70056 | NSC-70056 | Mellitic Acid Hexamethyl Este

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• IUPAC Name: hexamethyl benzene-1,2,3,4,5,6-hexacarboxylate
• InChIKey: BQLICNRRYLYEDI-UHFFFAOYSA-N
• INCHI: 1S/C18H18O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h1-6H3
• Isomeric SMILES: COC(=O)C1=C(C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Molecular Weight: 426.33
• Reaxy-Rn: 1335774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1335774&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: o-Phthalate esters O-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Phthalate ester - Ortho-phthalic acid ester - Ortho_phthalic_acid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six 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

• Melt Point(°C): 190 °C
• Molecular Weight: 426.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 12
• Exact Mass: 426.08 Da
• Monoisotopic Mass: 426.08 Da
• Topological Polar Surface Area: 158.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 547.000
• 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