3,4,5-トリメトキシ安息香酸エチルエステル - ≥96%以上(GC) , CAS No.6178-44-5

CAS: 6178-44-5 Cat. No.: E137645 分子式: C₁₂H₁₆O₅ 分子量: 240.26 Beilstein Registry Number: 10(4)2002

GRADE & PURITY ≥96%(GC)

Synonyms

Ethyl 3,4,5-Trimethoxybenzoate | HY-W012092 | 3,4,5-Trimethoxybenzoic Acid Ethyl Ester | Z53836337 | Ethyl 3,4,5-trimethoxybenzoate; | FT-0636014 | ethyltrimethoxy benzoate | AMY32800 | DTXSID50282612 | T2015 | NSC26825 | NSC-26825 | AC-11226 | SCHEMBL441

Storage

Room temperature

Shipped In

ノーマル

Specifications

同義語

Ethyl 3,4,5-Trimethoxybenzoate | HY-W012092 | 3,4,5-Trimethoxybenzoic Acid Ethyl Ester | Z53836337 | Ethyl 3,4,5-trimethoxybenzoate; | FT-0636014 | ethyltrimethoxy benzoate | AMY32800 | DTXSID50282612 | T2015 | NSC26825 | NSC-26825 | AC-11226 | SCHEMBL441

仕様と純度

≥96%以上(GC)

保管条件

Room temperature

入荷

ノーマル

純度

≥96%(GC)

名前と識別子

• パブケム・シド: 528757854
• カノニカル・スマイル: CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
• IUPAC Name: ethyl 3,4,5-trimethoxybenzoate
• InChIKey: UEOFNBCUGJADBM-UHFFFAOYSA-N
• INCHI: 1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
• 異性体SMILES: CCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
• 分子量: 240.26
• Beilstein: 10(4)2002
• Reaxy-Rn: 2137087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2137087&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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 acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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: 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 240.250 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.1 Da
• Monoisotopic Mass: 240.1 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 229.000
• 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