(2E)-3-[4-(3-methylbutoxy)phenyl]acrylic acid - ≥95% , CAS No.20718-99-4

CAS: 20718-99-4 Cat. No.: E1016302 Peso molecular: 234.3 PubChem CID: 5875567

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)CCOC1=CC=C(C=C1)C=CC(=O)O
• IUPAC Name: (E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoic acid
• InChIKey: UEPNKZTXVRVVQK-VMPITWQZSA-N
• INCHI: 1S/C14H18O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)/b8-5+
• Isómeros SMILES: CC(C)CCOC1=CC=C(C=C1)/C=C/C(=O)O
• PubChem CID: 5875567
• Peso molecular: 234.3

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: Phenoxy compounds Phenol ethers Branched fatty acids Alkyl aryl ethers Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Phenoxy compound - Phenol ether - Branched fatty acid - Alkyl aryl ether - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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

• Peso molecular: 234.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 234.126 Da
• Monoisotopic Mass: 234.126 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 250.000
• 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