3-Hydroxy-4-methylbenzoic Acid - ≥98% , CAS No.586-30-1

CAS: 586-30-1 Cat. No.: H123413 Fórmula: C₈H₈O₃ Peso molecular: 152.15 Beilstein Registry Number: 1936497 Número EC: 209-571-2

GRADE & PURITY ≥98%

Synonyms

3-Hydroxy-4-methylbenzoic acid | 3-Hydroxy-4-methyl-benzoic acid | AC-2833 | Methyl 4-Methylvalerate, 97+% | AM87080 | SY003068 | 3-Hydroxy-4-methyl benzoic acid | 4-methyl-3-hydroxybenzoic acid | InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,1

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

3-Hydroxy-4-methylbenzoic acid | 3-Hydroxy-4-methyl-benzoic acid | AC-2833 | Methyl 4-Methylvalerate, 97+% | AM87080 | SY003068 | 3-Hydroxy-4-methyl benzoic acid | 4-methyl-3-hydroxybenzoic acid | InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488184163

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184163

Sonrisas canónicas

CC1=C(C=C(C=C1)C(=O)O)O

IUPAC Name

3-hydroxy-4-methylbenzoic acid

InChIKey

ZQLCWPXBHUALQC-UHFFFAOYSA-N

INCHI

1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)

Isómeros SMILES

CC1=C(C=C(C=C1)C(=O)O)O

WGK Alemania

1

Peso molecular

152.15

Beilstein

1936497

Reaxy-Rn

1936497

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Benzoic acids Ortho cresols Benzoyl derivatives Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - Benzoic acid - Benzoyl - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

• Solubilidad: Soluble in water (slightly).
• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 209-212°C
• Peso molecular: 152.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 586-30-1, the molecular formula is C8H8O3, and the molecular weight is 152.15 g/mol. InChIKey ZQLCWPXBHUALQC-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.