3,4-Diacetoxycinnamic acid - ≥97% , CAS No.88623-81-8

CAS: 88623-81-8 Cat. No.: D1348028 Formule: C₁₃H₁₂O₆ Poids moléculaire: 264.23 PubChem CID: 5374732

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

CC(=O)OC1=C(C=C(C=C1)C=CC(=O)O)OC(=O)C

IUPAC Name

(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoic acid

InChIKey

ZDIYGBWFISUTHI-GQCTYLIASA-N

INCHI

1S/C13H12O6/c1-8(14)18-11-5-3-10(4-6-13(16)17)7-12(11)19-9(2)15/h3-7H,1-2H3,(H,16,17)/b6-4+

Isomères SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC(=O)C

PubChem CID

5374732

Poids moléculaire

264.23

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: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acids Phenol esters Tricarboxylic acids and derivatives Styrenes Phenoxy compounds Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Phenol ester - Tricarboxylic acid or derivatives - Phenoxy compound - Styrene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 264.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 264.063 Da
• Monoisotopic Mass: 264.063 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 387.000
• 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