Methyl 3,4-dimethoxybenzoate - ≥98% , CAS No.2150-38-1

CAS: 2150-38-1 Cat. No.: M101637 Peso molecular: 196.2

GRADE & PURITY ≥98%

Synonyms

Veratric acid, methyl ester | EINECS 218-424-1 | 3,4-Dimethoxybenzoic acid methyl ester | Methyl veratrate | 3,4-dimethoxy-benzoicacimethylester | A815422 | NSC 15668 | SY049313 | AS-59334 | methyl 3,4 dimethoxybenzoate | InChI=1/C10H12O4/c1-12-8-5-4-7(10

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Veratric acid, methyl ester | EINECS 218-424-1 | 3, 4-Dimethoxybenzoic acid methyl ester | Methyl veratrate | 3, 4-dimethoxy-benzoicacimethylester | A815422 | NSC 15668 | SY049313 | AS-59334 | methyl 3, 4 dimethoxybenzoate | InChI=1/C10H12O4/c1-12-8-5-4-7(10

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488182260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182260
• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)OC)OC
• IUPAC Name: methyl 3,4-dimethoxybenzoate
• InChIKey: BIGQPYZPEWAPBG-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
• Isómeros SMILES: COC1=C(C=C(C=C1)C(=O)OC)OC
• Peso molecular: 196.2
• Reaxy-Rn: 2215244
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215244&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 P-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: P-methoxybenzoic acids and derivatives
• Alternative Parents: M-methoxybenzoic acids and derivatives Dimethoxybenzenes Benzoic acid esters Phenoxy compounds Benzoyl derivatives Anisoles Alkyl aryl ethers Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - M-methoxybenzoic acid or derivatives - Benzoate ester - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
• External Descriptors: methoxybenzoic acid

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

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de ebullición (°C): 283°C
• Punto de fusión (°C): 58-62°C
• Peso molecular: 196.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 193.000
• 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