Diisobutyl Perylenedicarboxylate - ≥98%(HPLC),mixture of regioisomers , CAS No.2744-50-5

CAS: 2744-50-5 Cat. No.: D156031 Peso molecular: 452.55 Beilstein Registry Number: 9(3)4714 Número EC: 220-379-8

GRADE & PURITY ≥98%(HPLC), mixture of regioisomers

Synonyms

FT-0614791 | O11723 | 3,9-Perylenedicarboxylic acid, bis(2-methylpropyl) ester | Diisobutyl 3,9-perylenedicarboxylate | SCHEMBL898919 | DTXSID1062621 | W-109820 | AKOS015901244 | diisobutyl perylene-3,9-dicarboxylate | YLNJGHNUXCVDIX-UHFFFAOYSA-N | A91329

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0614791 | O11723 | 3, 9-Perylenedicarboxylic acid, bis(2-methylpropyl) ester | Diisobutyl 3, 9-perylenedicarboxylate | SCHEMBL898919 | DTXSID1062621 | W-109820 | AKOS015901244 | diisobutyl perylene-3, 9-dicarboxylate | YLNJGHNUXCVDIX-UHFFFAOYSA-N | A91329

Especificaciones y pureza

≥98%(HPLC), mixture of regioisomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488185195
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185195
• Sonrisas canónicas: CC(C)COC(=O)C1=CC=C2C3=C4C(=CC=C3)C(=CC=C4C5=C2C1=CC=C5)C(=O)OCC(C)C
• IUPAC Name: bis(2-methylpropyl) perylene-3,9-dicarboxylate
• InChIKey: YLNJGHNUXCVDIX-UHFFFAOYSA-N
• INCHI: 1S/C30H28O4/c1-17(2)15-33-29(31)25-13-11-23-20-8-6-10-22-26(30(32)34-16-18(3)4)14-12-24(28(20)22)19-7-5-9-21(25)27(19)23/h5-14,17-18H,15-16H2,1-4H3
• Isómeros SMILES: CC(C)COC(=O)C1=CC=C2C3=C4C(=CC=C3)C(=CC=C4C5=C2C1=CC=C5)C(=O)OCC(C)C
• Peso molecular: 452.55
• Beilstein: 9(3)4714
• Reaxy-Rn: 2313546
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2313546&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Phenanthrenes and derivatives Naphthalenecarboxylic acids Dicarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene carboxylic acid - Phenanthrene - 2-naphthalenecarboxylic acid or derivatives - 1-naphthalenecarboxylic acid or derivatives - 2-naphthalenecarboxylic acid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in Toluene
• Peso molecular: 452.500 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 452.199 Da
• Monoisotopic Mass: 452.199 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 682.000
• 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