5-Ethyl-2-hydroxy-3-methoxybenzaldehyde - ≥97% , CAS No.42044-93-9

CAS: 42044-93-9 Cat. No.: E970212 Formula: C₁₀H₁₂O₃ Peso molecolare: 180.203 PubChem CID: 7172048

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCC1=CC(=C(C(=C1)OC)O)C=O
• IUPAC Name: 5-ethyl-2-hydroxy-3-methoxybenzaldehyde
• InChIKey: YSHWKKGQACCKOW-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-3-7-4-8(6-11)10(12)9(5-7)13-2/h4-6,12H,3H2,1-2H3
• Isomeri SMILES: CCC1=CC(=C(C(=C1)OC)O)C=O
• PubChem CID: 7172048
• Peso molecolare: 180.203

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Ether - Organooxygen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol 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

Proprietà chimiche e fisiche

• Peso molecolare: 180.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 170.000
• 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