Methyl 3-(2，4-dihydroxyphenyl)propionate - ≥95% , CAS No.17422-90-1

CAS: 17422-90-1 Cat. No.: M726482 Molecular Weight: 196.2 PubChem CID: 12112140

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CCC1=C(C=C(C=C1)O)O
• IUPAC Name: methyl 3-(2,4-dihydroxyphenyl)propanoate
• InChIKey: AGDUPZONPGNRJL-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2,4,6,11-12H,3,5H2,1H3
• Isomeric SMILES: COC(=O)CCC1=C(C=C(C=C1)O)O
• PubChem CID: 12112140
• Molecular Weight: 196.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Fatty acid esters 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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

• Molecular Weight: 196.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 66.800 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