2-Hydroxy-3,6-dimethoxy-benzaldehyde , CAS No.64466-51-9

CAS: 64466-51-9 Cat. No.: H1334791 Formule: C₉H₁₀O₄ Poids moléculaire: 182.175 PubChem CID: 7172133

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

COC1=C(C(=C(C=C1)OC)O)C=O

IUPAC Name

2-hydroxy-3,6-dimethoxybenzaldehyde

InChIKey

TVMMXJBGOHHJBA-UHFFFAOYSA-N

INCHI

1S/C9H10O4/c1-12-7-3-4-8(13-2)9(11)6(7)5-10/h3-5,11H,1-2H3

Isomères SMILES

COC1=C(C(=C(C=C1)OC)O)C=O

PubChem CID

7172133

Poids moléculaire

182.175

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: Dimethoxybenzenes Hydroxybenzaldehydes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - P-dimethoxybenzene - Dimethoxybenzene - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Ether - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 182.170 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 182.058 Da
• Monoisotopic Mass: 182.058 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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