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

CAS: 5628-56-8 Cat. No.: M691891 Summenformel: C₁₀H₁₂O₃ Molekulargewicht: 180.2 PubChem CID: 14814846

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

ALogP

2.1

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

PubChem CID

14814846

Molekulargewicht

180.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acid esters
          • Ebene6 p-Hydroxybenzoic acid esters
            • Ebene7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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