ácido 2,4-Dihidroxicinâmico - ≥97% , CAS No.614-86-8

CAS: 614-86-8 Cat. No.: D139088 Fórmula: C₉H₈O₄ Peso molecular: 180.16 Número CE: 693-615-4

GRADE & PURITY ≥97%

Synonyms

ácido (E)-2,4-Dihidroxicinâmico | Ácido 2-propenoico, 3-(2,4-dihidroxifenil)- | Ácido umbélico | TS-00196 | LS-13596 | Ácido 2,4-Dihidroxicinâmico | Ácido 3-(2,4-Dihidroxifenil)acrílico | UNII-U8G3LS2JEX | PD008486 | MFCD00463787 | (2E)-3-(2,4-Dihidroxife

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

ácido (E)-2,4-Dihidroxicinâmico | Ácido 2-propenoico, 3-(2,4-dihidroxifenil)- | Ácido umbélico | TS-00196 | LS-13596 | Ácido 2,4-Dihidroxicinâmico | Ácido 3-(2,4-Dihidroxifenil)acrílico | UNII-U8G3LS2JEX | PD008486 | MFCD00463787 | (2E)-3-(2,4-Dihidroxife

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 504758859
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758859
• Sorrisos canónicos: C1=CC(=C(C=C1O)O)C=CC(=O)O
• IUPAC Name: (E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
• InChIKey: HGEFWFBFQKWVMY-DUXPYHPUSA-N
• INCHI: 1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
• SMILES isoméricas: C1=CC(=C(C=C1O)O)/C=C/C(=O)O
• WGK Alemanha: 3
• Peso molecular: 180.16
• Reaxy-Rn: 2210875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210875&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Cinnamic acids Styrenes Resorcinols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Hydroxycinnamic acid - Styrene - Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 180.160 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.042 Da
• Monoisotopic Mass: 180.042 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 212.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referências

1. Yuefang Sun, Lei Zhou, Tao Liao, Junping Liu, Kaibo Yu, Liqiang Zou, Wei Zhou, Wei Liu.  (2021)  Comparing the effect of benzoic acid and cinnamic acid hydroxyl derivatives on polyphenol oxidase: activity, action mechanism, and molecular docking.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  102  (9): (3771-3780).  [PMID:34921410] [10.1002/jsfa.11725]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% 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 614-86-8, the molecular formula is C9H8O4, and the molecular weight is 180.16 g/mol. InChIKey HGEFWFBFQKWVMY-DUXPYHPUSA-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.