Ethyl 4-hydroxy-3,5-dimethoxybenzoate - ≥97% , CAS No.3943-80-4

CAS: 3943-80-4 Cat. No.: E693693 Molecular Weight: 226.23 PubChem CID: 19845

GRADE & PURITY ≥97%

Synonyms

4-Hydroxy-3,5-Dimethoxy-Benzoic Acid Ethyl Ester | Ethyl 4-Hydroxy-3,5-Dimethoxy-Benzoate

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Hydroxy-3, 5-Dimethoxy-Benzoic Acid Ethyl Ester | Ethyl 4-Hydroxy-3, 5-Dimethoxy-Benzoate

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 1.7

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC
• IUPAC Name: ethyl 4-hydroxy-3,5-dimethoxybenzoate
• InChIKey: WKUVKFZZCHINKG-UHFFFAOYSA-N
• INCHI: 1S/C11H14O5/c1-4-16-11(13)7-5-8(14-2)10(12)9(6-7)15-3/h5-6,12H,4H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C(C(=C1)OC)O)OC
• PubChem CID: 19845
• Molecular Weight: 226.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: p-Hydroxybenzoic acid alkyl esters M-methoxybenzoic acids and derivatives Methoxyphenols Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - P-hydroxybenzoic acid alkyl ester - P-hydroxybenzoic acid ester - M-methoxybenzoic acid or derivatives - Methoxyphenol - Dimethoxybenzene - M-dimethoxybenzene - Benzoate ester - Phenol ether - Benzoyl - Methoxybenzene - Phenoxy compound - Anisole - Phenol - Alkyl aryl ether - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid 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

Chemical and Physical Properties

• Sensitivity: air sensitive，light sensitive，Moisture sensitive
• Molecular Weight: 226.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 226.084 Da
• Monoisotopic Mass: 226.084 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 216.000
• 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