Methyl 2-hydroxy-6-methylbenzoate - ≥95% , CAS No.33528-09-5

CAS: 33528-09-5 Cat. No.: M303466 Peso molecular: 166.17 Número EC: 842-635-3

GRADE & PURITY ≥95%

Synonyms

Benzoic acid, 2-hydroxy-6-methyl-, methyl ester | C74722 | DS-15238 | UNII-7I0LI71IJ1 | Methyl 2-hydroxy-6-methylbenzoate # | MFCD06797968 | A903182 | AKOS006286987 | 2,6-Cresotic acid, methyl ester | METHYL SALICYLATE IMPURITY L [EP IMPURITY] | SCHEMBL95

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

Benzoic acid, 2-hydroxy-6-methyl-, methyl ester | C74722 | DS-15238 | UNII-7I0LI71IJ1 | Methyl 2-hydroxy-6-methylbenzoate # | MFCD06797968 | A903182 | AKOS006286987 | 2, 6-Cresotic acid, methyl ester | METHYL SALICYLATE IMPURITY L [EP IMPURITY] | SCHEMBL95

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488190451
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190451
• Sonrisas canónicas: CC1=C(C(=CC=C1)O)C(=O)OC
• IUPAC Name: methyl 2-hydroxy-6-methylbenzoate
• InChIKey: GPNCYIZKJTXKRO-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-6-4-3-5-7(10)8(6)9(11)12-2/h3-5,10H,1-2H3
• Isómeros SMILES: CC1=C(C(=CC=C1)O)C(=O)OC
• Peso molecular: 166.17
• Reaxy-Rn: 2208585
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2208585&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - Methyl ester - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-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

Propiedades químicas y físicas

• Punto de ebullición (°C): 230.2±20.0°C at 760 mmHg
• Peso molecular: 166.170 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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