Ellagic Acid Dihydrate - ≥98%(HPLC) , CAS No.133039-73-3

CAS: 133039-73-3 Cat. No.: E156280 Formula: C₁₄H₆O₈·2H₂O Peso molecolare: 302.19 Beilstein Registry Number: 19261

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Dihydrate

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinonimi

2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Dihydrate

Specifiche e purezza

≥98%(HPLC)

Condizioni di conservazione di stoccaggio

Protected from light,Argon charged,Room temperature

Spedito in

Normal

Purezza

≥98%(HPLC)

Nomi e identificatori

• Pubchem Sid: 504768531
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768531
• Sorrisi canonici: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O
• IUPAC Name: 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione;dihydrate
• InChIKey: ZEPCRIPMALGRJR-UHFFFAOYSA-N
• INCHI: 1S/C14H6O8.2H2O/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19;;/h1-2,15-18H;2*1H2
• Isomeri SMILES: C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O.O.O
• RTECS: DJ2620000
• Peso molecolare: 302.19
• Beilstein: 19261
• Reaxy-Rn: 21903178
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21903178&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Tannins
      • Subclass Hydrolyzable tannins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Tannins
• Subclass: Hydrolyzable tannins
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydrolyzable tannins
• Alternative Parents: Ellagic acids and derivatives 7,8-dihydroxycoumarins Isocoumarins and derivatives 2-benzopyrans 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydrolyzable tannin - Ellagic_acid - 7,8-dihydroxycoumarin - Coumarin - Isocoumarin - Benzopyran - 2-benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
• 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Light Sensitive,Air Sensitive
• Punto di fusione (°C): 450 °C
• Peso molecolare: 338.220 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 338.027 Da
• Monoisotopic Mass: 338.027 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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: 3

XLogP3

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light, 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 133039-73-3, the molecular formula is C14H6O8·2H2O, and the molecular weight is 302.19 g/mol. InChIKey ZEPCRIPMALGRJR-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.