methyl (2E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)acrylate - ≥97% , CAS No.383907-59-3

CAS: 383907-59-3 Cat. No.: M955169 PubChem CID: 16764874

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C=CC1=CC2=C(C=C1)OCCO2
• IUPAC Name: methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
• InChIKey: WEXHRXDGTUJEHT-HWKANZROSA-N
• INCHI: 1S/C12H12O4/c1-14-12(13)5-3-9-2-4-10-11(8-9)16-7-6-15-10/h2-5,8H,6-7H2,1H3/b5-3+
• Isómeros SMILES: COC(=O)/C=C/C1=CC2=C(C=C1)OCCO2
• PubChem CID: 16764874

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumaric acids and derivatives
• Alternative Parents: Cinnamic acid esters Benzo-1,4-dioxanes Styrenes Fatty acid esters Alkyl aryl ethers Para dioxins Methyl esters Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaric acid or derivatives - Cinnamic acid ester - Benzo-1,4-dioxane - Benzodioxane - Styrene - Alkyl aryl ether - Fatty acid ester - Fatty acyl - Para-dioxin - Benzenoid - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 220.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.074 Da
• Monoisotopic Mass: 220.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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