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

CAS: 27542-85-4 Cat. No.: T161822 Formule: C₁₁H₁₀O₄ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508812809

Sourires canoniques

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+

Isomères SMILES

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

Poids moléculaire

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
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 210 °C
• Poids moléculaire: 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