1,5-Bis(p-hexyloxyphenyl)-1,4-pentadien-3-one - ≥95% , CAS No.209683-39-6

CAS: 209683-39-6 Cat. No.: B1242788 Molecular Weight: 434.6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCCCOC1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)OCCCCCC
• IUPAC Name: (1E,4E)-1,5-bis(4-hexoxyphenyl)penta-1,4-dien-3-one
• InChIKey: XKEDONQIWMPPPP-JYFOCSDGSA-N
• INCHI: 1S/C29H38O3/c1-3-5-7-9-23-31-28-19-13-25(14-20-28)11-17-27(30)18-12-26-15-21-29(22-16-26)32-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3/b17-11+,18-12+
• Molecular Weight: 434.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Phenoxy compound - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic 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: 434.600 g/mol
• XLogP3: 8.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 434.282 Da
• Monoisotopic Mass: 434.282 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 477.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1