Methyl 3-ethoxy-5-hydroxybenzoate - ≥95% , CAS No.116169-07-4

CAS: 116169-07-4 Cat. No.: M1348343 Formule: C₁₀H₁₂O₄ Poids moléculaire: 196.2

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCOC1=CC(=CC(=C1)O)C(=O)OC

IUPAC Name

methyl 3-ethoxy-5-hydroxybenzoate

InChIKey

OVYWIKNNDSFNHR-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-3-14-9-5-7(10(12)13-2)4-8(11)6-9/h4-6,11H,3H2,1-2H3

Poids moléculaire

196.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Methyl ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
• 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: 196.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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