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

CAS: 57556-31-7 Cat. No.: M304038 Fórmula: C₉H₁₀O₃ Peso molecular: 166.17 Número CE: 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

Sinónimos

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

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488198053

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198053

Sorrisos canónicos

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

SMILES isoméricas

CC1=C(C=CC(=C1)O)C(=O)OC

Peso molecular

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
    • 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: 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
• 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

• Ponto de inflamação (°C): 117.621°C
• Ponto de ebulição (°C): 274.989°C at 760 mmHg
• Peso molecular: 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 57556-31-7, the molecular formula is C9H10O3, and the molecular weight is 166.17 g/mol. InChIKey FINKSGWSBJRISB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.