Methyl 4-hydroxy-2-methylbenzoate - ≥97% , CAS No.57556-31-7

CAS: 57556-31-7 Cat. No.: M304038 Molecular Weight: 166.17 EC Number: 691-019-9

GRADE & PURITY ≥97%

Synonyms

MFCD09752667 | BCP24536 | FINKSGWSBJRISB-UHFFFAOYSA-N | Methyl-4-Hydroxybenzoesauremethylester | methyl4-hydroxy-2-methylbenzoate | 4-hydroxy-2-methyl benzoic acid methyl ester | Benzoic acid, 4-hydroxy-2-methyl-, methyl ester | 4-hydroxy-2-methylbenzoic

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

MFCD09752667 | BCP24536 | FINKSGWSBJRISB-UHFFFAOYSA-N | Methyl-4-Hydroxybenzoesauremethylester | methyl4-hydroxy-2-methylbenzoate | 4-hydroxy-2-methyl benzoic acid methyl ester | Benzoic acid, 4-hydroxy-2-methyl-, methyl ester | 4-hydroxy-2-methylbenzoic

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198053
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198053
• Canonical Smiles: CC1=C(C=CC(=C1)O)C(=O)OC
• IUPAC Name: methyl 4-hydroxy-2-methylbenzoate
• InChIKey: FINKSGWSBJRISB-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5,10H,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)O)C(=O)OC
• Molecular Weight: 166.17
• Reaxy-Rn: 2690248
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2690248&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class 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
• Class: 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: Meta cresols Benzoyl derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - M-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Flash Point(°C): 117.621°C
• Boil Point(°C): 274.989°C at 760 mmHg
• Molecular Weight: 166.170 g/mol
• XLogP3: 2.400
• 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