Terephthalaldehyde Mono(diethyl Acetal) - ≥97%(GC) , CAS No.81172-89-6

CAS: 81172-89-6 Cat. No.: T162650 Molecular Weight: 208.26 Beilstein Registry Number: 4293870 EC Number: 676-828-7 PubChem CID: 595993

GRADE & PURITY ≥97%(GC)

Synonyms

Benzaldehyde, 4-(diethoxymethyl)- | AKOS015838696 | F2191-0157 | Terephthaldialdehyde monodiethyl acetal | A840058 | EN300-1717699 | 4-(diethyoxymethyl)benzaldehyde | AMY7756 | STL183315 | FT-0616742 | 4-(diethoxymethy)benzaldehyde | Terephthalaldehyde Mo

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzaldehyde, 4-(diethoxymethyl)- | AKOS015838696 | F2191-0157 | Terephthaldialdehyde monodiethyl acetal | A840058 | EN300-1717699 | 4-(diethyoxymethyl)benzaldehyde | AMY7756 | STL183315 | FT-0616742 | 4-(diethoxymethy)benzaldehyde | Terephthalaldehyde Mo

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

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: 504759437
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759437
• Canonical Smiles: CCOC(C1=CC=C(C=C1)C=O)OCC
• IUPAC Name: 4-(diethoxymethyl)benzaldehyde
• InChIKey: HTMXMFARWHNJDW-UHFFFAOYSA-N
• INCHI: 1S/C12H16O3/c1-3-14-12(15-4-2)11-7-5-10(9-13)6-8-11/h5-9,12H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(C1=CC=C(C=C1)C=O)OCC
• WGK Germany: 3
• PubChem CID: 595993
• Molecular Weight: 208.26
• Beilstein: 4293870
• Reaxy-Rn: 4293872

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Benzoyl derivatives Benzaldehydes Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Benzoyl - Benzaldehyde - Aryl-aldehyde - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

• Solubility: soluble in alcohol, chlorinated solvents and toluene. Decomposes in water.
• Sensitivity: air sensitive
• Refractive Index: 1.51
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 89-93°C/7mmHg
• Molecular Weight: 208.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 168.000
• 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