Ethyl trans-α-cyanocinnamate - ≥98% , CAS No.2169-69-9

CAS: 2169-69-9 Cat. No.: E168642 Molecular Weight: 201.22 EC Number: 634-979-6

GRADE & PURITY ≥98%

Synonyms

ethyl trans-a-cyanocinnamate | Cinnamic acid, alpha-cyano-, ethyl ester | MFCD00009137 | Ethyl 2-Cyano-3-phenylacrylate | alpha-Cyanocinnamic acid ethyl ester | J-014239 | SR-01000643371-1 | Ethyl (2E)-2-cyano-3-phenyl-2-propenoate # | benzylidene ethyl c

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl trans-a-cyanocinnamate | Cinnamic acid, alpha-cyano-, ethyl ester | MFCD00009137 | Ethyl 2-Cyano-3-phenylacrylate | alpha-Cyanocinnamic acid ethyl ester | J-014239 | SR-01000643371-1 | Ethyl (2E)-2-cyano-3-phenyl-2-propenoate # | benzylidene ethyl c

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CC1=CC=CC=C1)C#N
• IUPAC Name: ethyl (E)-2-cyano-3-phenylprop-2-enoate
• InChIKey: KCDAMWRCUXGACP-DHZHZOJOSA-N
• INCHI: 1S/C12H11NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3/b11-8+
• Isomeric SMILES: CCOC(=O)/C(=C/C1=CC=CC=C1)/C#N
• WGK Germany: 3
• Molecular Weight: 201.22
• Reaxy-Rn: 392174
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=392174&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Fatty acid esters Benzene and substituted derivatives Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Fatty acid ester - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 188°C/15mmHg
• Melt Point(°C): 51-53 °C
• Molecular Weight: 201.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 201.079 Da
• Monoisotopic Mass: 201.079 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 292.000
• 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