(E)-3-(o-tolyl)acrylaldehyde - ≥98% , CAS No.93614-78-9

CAS: 93614-78-9 Cat. No.: A692658 Molecular Weight: 146.19 PubChem CID: 10931572

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C=CC=O
• IUPAC Name: (E)-3-(2-methylphenyl)prop-2-enal
• InChIKey: ZAUAFFKABKNGKX-QPJJXVBHSA-N
• INCHI: 1S/C10H10O/c1-9-5-2-3-6-10(9)7-4-8-11/h2-8H,1H3/b7-4+
• Isomeric SMILES: CC1=CC=CC=C1/C=C/C=O
• PubChem CID: 10931572
• Molecular Weight: 146.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamaldehydes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamaldehydes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamaldehydes
• Alternative Parents: Styrenes Toluenes Enals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamaldehyde - Styrene - Toluene - Benzenoid - Monocyclic benzene moiety - Enal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
• 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: 146.190 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 146.073 Da
• Monoisotopic Mass: 146.073 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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