trans-4-Acetoxycinnamic Acid - ≥98% , CAS No.27542-85-4

CAS: 27542-85-4 Cat. No.: T161822 Fórmula: C₁₁H₁₀O₄ Peso molecular: 206.2

GRADE & PURITY ≥98%

Synonyms

MFCD00016847 | 4-acetoxy-trans-cinnamic acid | trans-3-(4-Acetoxyphenyl)-2-propenoic Acid | (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid | (E)-3-(4-Acetoxyphenyl)acrylic acid | 2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-, butyl ester | AQ

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MFCD00016847 | 4-acetoxy-trans-cinnamic acid | trans-3-(4-Acetoxyphenyl)-2-propenoic Acid | (2E)-3-[4-(acetyloxy)phenyl]prop-2-enoic acid | (E)-3-(4-Acetoxyphenyl)acrylic acid | 2H-Pyran-6-carboxylic acid, 3,4-dihydro-2,2-dimethyl-4-oxo-, butyl ester | AQ

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

508812809

Sonrisas canónicas

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

IUPAC Name

(E)-3-(4-acetyloxyphenyl)prop-2-enoic acid

InChIKey

BYHBHNKBISXCEP-QPJJXVBHSA-N

INCHI

1S/C11H10O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-7H,1H3,(H,13,14)/b7-4+

Isómeros SMILES

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

Peso molecular

206.2

Reaxy-Rn

2645987

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2645987&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Phenol esters Styrenes Phenoxy compounds Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenol ester - Phenoxy compound - Styrene - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• External Descriptors: acetate ester - cinnamic acids

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

Propiedades químicas y físicas

• Punto de fusión (°C): 210 °C
• Peso molecular: 206.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 206.058 Da
• Monoisotopic Mass: 206.058 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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