3-(Dimethylamino)-2-phenylacrolein , CAS No.15131-89-2

CAS: 15131-89-2 Cat. No.: D991094 Molecular Weight: 175.230 EC Number: 633-979-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)/C=C(\C=O)/C1=CC=CC=C1
• IUPAC Name: (Z)-3-(dimethylamino)-2-phenylprop-2-enal
• InChIKey: ABQPNXRKOONAJA-DHZHZOJOSA-N
• INCHI: 1S/C11H13NO/c1-12(2)8-11(9-13)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-8+
• Molecular Weight: 175.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Styrenes Vinylogous amides Enals Trialkylamines Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Styrene - Alpha,beta-unsaturated aldehyde - Enal - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Enamine - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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: 175.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 175.1 Da
• Monoisotopic Mass: 175.1 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 190.000
• 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