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

CAS: 42466-69-3 Cat. No.: E699622 Summenformel: C₈H₁₁NO₃ Molekulargewicht: 169.18

GRADE & PURITY ≥95%

Synonyms

Ethyl cyano(ethoxymethylene)acetate

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

Ethyl cyano(ethoxymethylene)acetate

Spezifikationen & Reinheit

≥95%

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥95%

Produkteigenschaften

ALogP

1

Namen und Kennungen

Kanonisches Lächeln

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-

Isomere SMILES

CCO/C=C(/C#N)\C(=O)OCC

Molekulargewicht

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
    • Klasse Vinylogous esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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