1,3-Diethyl 2-(cyanophenylmethyl)propanedioate - ≥97% , CAS No.185067-05-4

CAS: 185067-05-4 Cat. No.: D1343802 PubChem CID: 658508

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC
• IUPAC Name: diethyl 2-[cyano(phenyl)methyl]propanedioate
• InChIKey: OCBLUPJLUUEJLO-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO4/c1-3-19-14(17)13(15(18)20-4-2)12(10-16)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(C(C#N)C1=CC=CC=C1)C(=O)OCC
• Alternate CAS: 185067-05-4
• PubChem CID: 658508

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - 1,3-dicarbonyl compound - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

Chemical and Physical Properties

• Molecular Weight: 275.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 275.116 Da
• Monoisotopic Mass: 275.116 Da
• Topological Polar Surface Area: 76.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1