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

CAS: 2150-38-1 Cat. No.: M101637 Molecular Weight: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182260
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182260
• Canonical Smiles: 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
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)OC)OC
• Molecular Weight: 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
    • Class 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
• Class: 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
• Description: 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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Candida albicans (78123 Activities)

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MDCK (10148 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Boil Point(°C): 283°C
• Melt Point(°C): 58-62°C
• Molecular Weight: 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