Methyl 4-Hydroxy-2，3-dimethylbenzoate - ≥95% , CAS No.5628-56-8

CAS: 5628-56-8 Cat. No.: M691891 Fórmula: C₁₀H₁₂O₃ Peso molecular: 180.2 PubChem CID: 14814846

GRAU & PUREZA ≥95%

Storage

Room temperature

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Propriedades do produto

ALogP

2.1

Nomes e identificadores

Sorrisos canónicos

CC1=C(C=CC(=C1C)O)C(=O)OC

IUPAC Name

methyl 4-hydroxy-2,3-dimethylbenzoate

InChIKey

YRTMTNQHJZLDOA-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-6-7(2)9(11)5-4-8(6)10(12)13-3/h4-5,11H,1-3H3

SMILES isoméricas

CC1=C(C=CC(=C1C)O)C(=O)OC

PubChem CID

14814846

Peso molecular

180.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: o-Xylenes Ortho cresols Meta cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - M-cresol - O-xylene - Xylene - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

Propriedades químicas e físicas

• Peso molecular: 180.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• 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: 191.000
• 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