3-(4-(tert-Butyl)phenyl)acrylic acid - ≥95% , CAS No.1208-65-7

CAS: 1208-65-7 Cat. No.: T586599 Peso molecular: 204.27 Número EC: 149-960-3 PubChem CID: 724839

GRADE & PURITY ≥95%

Synonyms

P-Tert-Butylcinnamic Acid | 4-Tert-Butyl-Zimtssre | 4-(Tert-butyl)cinnamic acid | (E)-3-(4-(tert-butyl)phenyl)acrylic acid | 4-tert-butylcinnamic acid | (2E)-3-(4-tert-butylphenyl)prop-2-enoic acid

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

P-Tert-Butylcinnamic Acid | 4-Tert-Butyl-Zimtssre | 4-(Tert-butyl)cinnamic acid | (E)-3-(4-(tert-butyl)phenyl)acrylic acid | 4-tert-butylcinnamic acid | (2E)-3-(4-tert-butylphenyl)prop-2-enoic acid

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504759995
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759995
• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)C=CC(=O)O
• IUPAC Name: (E)-3-(4-tert-butylphenyl)prop-2-enoic acid
• InChIKey: QFSPZKLJQZSLQU-RMKNXTFCSA-N
• INCHI: 1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
• Isómeros SMILES: CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)O
• PubChem CID: 724839
• Peso molecular: 204.27

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: Phenylpropanes Styrenes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenylpropane - Styrene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 195-197°
• Peso molecular: 204.260 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 204.115 Da
• Monoisotopic Mass: 204.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 240.000
• 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