9-[3-(1,3-Dioxan-2-YL)propionyl]anthracene - ≥95% , CAS No.898757-47-6

CAS: 898757-47-6 Cat. No.: D1232198 Molecular Weight: 320.388 PubChem CID: 24727982

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC(OC1)CCC(=O)C2=C3C=CC=CC3=CC4=CC=CC=C42
• IUPAC Name: 1-anthracen-9-yl-3-(1,3-dioxan-2-yl)propan-1-one
• InChIKey: ZVZNVQRYUYDQKR-UHFFFAOYSA-N
• INCHI: 1S/C21H20O3/c22-19(10-11-20-23-12-5-13-24-20)21-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)21/h1-4,6-9,14,20H,5,10-13H2
• Isomeric SMILES: C1COC(OC1)CCC(=O)C2=C3C=CC=CC3=CC4=CC=CC=C42
• PubChem CID: 24727982
• Molecular Weight: 320.388

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Butyrophenones Aryl alkyl ketones 1,3-dioxanes Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Butyrophenone - Aryl alkyl ketone - Aryl ketone - Meta-dioxane - Ketone - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• 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: 320.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 320.141 Da
• Monoisotopic Mass: 320.141 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 407.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1