(Z)-Ethyl 2-cyano-3-ethoxyacrylate - ≥95% , CAS No.42466-69-3

CAS: 42466-69-3 Cat. No.: E699622 Molecular Weight: 169.18

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: CCOC=C(C#N)C(=O)OCC
• IUPAC Name: ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate
• InChIKey: KTMGNAIGXYODKQ-SREVYHEPSA-N
• INCHI: 1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3/b7-6-
• Isomeric SMILES: CCO/C=C(/C#N)\C(=O)OCC
• Molecular Weight: 169.18
• Reaxy-Rn: 878814
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878814&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Vinylogous esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Vinylogous esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous esters
• Alternative Parents: Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous esters. These are organic compounds containing an ester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 169.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 169.074 Da
• Monoisotopic Mass: 169.074 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 224.000
• 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