(2,2,2-Trimethoxyethyl)benzene - ≥97% , CAS No.4369-00-0

CAS: 4369-00-0 Cat. No.: T1337586 Molecular Weight: 196.24 EC Number: 838-193-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(CC1=CC=CC=C1)(OC)OC
• IUPAC Name: 2,2,2-trimethoxyethylbenzene
• InChIKey: ILUBBACPXXDRBI-UHFFFAOYSA-N
• INCHI: 1S/C11H16O3/c1-12-11(13-2,14-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
• Molecular Weight: 196.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ortho esters

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ortho esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho esters
• Alternative Parents: Carboxylic acid orthoesters Benzene and substituted derivatives Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Ortho ester - Carboxylic acid orthoester - Benzenoid - Monocyclic benzene moiety - Orthocarboxylic acid derivative - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as ortho esters. These are compounds having the general structure RC(OR')3 ( R' not H), or the structure C(OR')4 ( R' not H).
• 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: 196.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 196.11 Da
• Monoisotopic Mass: 196.11 Da
• Topological Polar Surface Area: 27.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 140.000
• 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