ST4131041 - ≥97% , CAS No.247099-46-3

CAS: 247099-46-3 Cat. No.: S1032143 Formule: C₁₆H₁₉NO₂ Poids moléculaire: 257.34 PubChem CID: 5307020

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C(=CC1=CC=C(C=C1)C(C)(C)C)C#N
• IUPAC Name: ethyl (E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
• InChIKey: RTRPXXBSAKUJNP-JLHYYAGUSA-N
• INCHI: 1S/C16H19NO2/c1-5-19-15(18)13(11-17)10-12-6-8-14(9-7-12)16(2,3)4/h6-10H,5H2,1-4H3/b13-10+
• Isomères SMILES: CCOC(=O)/C(=C/C1=CC=C(C=C1)C(C)(C)C)/C#N
• PubChem CID: 5307020
• Poids moléculaire: 257.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Phenylpropanes Fatty acid esters Enoate esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Phenylpropane - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Cyanide - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic 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

Propriétés chimiques et physiques

• Point de fusion (°C): 67-69°
• Poids moléculaire: 257.329 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 257.142 Da
• Monoisotopic Mass: 257.142 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 387.000
• 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