3,4,5-Trimethoxybenzoic acid - ≥99% , CAS No.118-41-2

CAS: 118-41-2 Cat. No.: T106593 Formula: C₁₀H₁₂O₅ Peso molecolare: 212.2 Beilstein Registry Number: 884655 Numero EC: 204-248-2 PubChem CID: 8357

GRADE & PURITY ≥99%

Synonyms

KBio3_001180 | TRIMETHOPRIM IMPURITY J [EP IMPURITY] | Trimethylgallic acid | CHEBI:454991 | EC 204-248-2 | H5A | Eudesmic Acid; 3,4,5-Trimethoxybenzoic acid; Trimethylgallic acid; 5-methoxy-veratric acid; Gallic acid trimethyl ether | Q-200337 | SpecPlus

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

KBio3_001180 | TRIMETHOPRIM IMPURITY J [EP IMPURITY] | Trimethylgallic acid | CHEBI:454991 | EC 204-248-2 | H5A | Eudesmic Acid; 3,4,5-Trimethoxybenzoic acid; Trimethylgallic acid; 5-methoxy-veratric acid; Gallic acid trimethyl ether | Q-200337 | SpecPlus

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

Pubchem Sid

488180761

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180761

Sorrisi canonici

COC1=CC(=CC(=C1OC)OC)C(=O)O

IUPAC Name

3,4,5-trimethoxybenzoic acid

InChIKey

SJSOFNCYXJUNBT-UHFFFAOYSA-N

INCHI

1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

Isomeri SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)O

WGK Germania

1

PubChem CID

8357

Peso molecolare

212.2

Beilstein

884655

Reaxy-Rn

884655

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Gallic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives
• Direct Parent: Gallic acid and derivatives
• Alternative Parents: P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
• External Descriptors: benzoic acids - methoxybenzene

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

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HEK293 (82097 Activities)

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GMNN Tbio Geminin (128009 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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NR0B1 Tbio Nuclear receptor subfamily 0 group B member 1 (493 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in ethanol, ethyl ether and chloroform. Slightly soluble in water.
• Punto di ebollizione (°C): 225-227°C
• Punto di fusione (°C): 171-172°C
• Peso molecolare: 212.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 212.068 Da
• Monoisotopic Mass: 212.068 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 204.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 118-41-2, the molecular formula is C10H12O5, and the molecular weight is 212.2 g/mol. InChIKey SJSOFNCYXJUNBT-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.