3-[(4-Isopropylphenoxy)methyl]-4-methoxybenzaldehyde - ≥98% , CAS No.438219-49-9

CAS: 438219-49-9 Cat. No.: I1056647 Peso molecular: 284.355 PubChem CID: 842723

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)OCC2=C(C=CC(=C2)C=O)OC
• IUPAC Name: 4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]benzaldehyde
• InChIKey: WJOLKOVGSZQXDQ-UHFFFAOYSA-N
• INCHI: 1S/C18H20O3/c1-13(2)15-5-7-17(8-6-15)21-12-16-10-14(11-19)4-9-18(16)20-3/h4-11,13H,12H2,1-3H3
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)OCC2=C(C=CC(=C2)C=O)OC
• PubChem CID: 842723
• Peso molecular: 284.355

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cumene - Phenylpropane - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Ether - Organooxygen compound - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

Propiedades químicas y físicas

• Peso molecular: 284.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 284.141 Da
• Monoisotopic Mass: 284.141 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 308.000
• 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