([1,1'-Biphenyl]-4,4'-diylbis(oxy))bis(hexane-6,1-diyl) diacrylate , CAS No.125337-31-7

CAS: 125337-31-7 Cat. No.: B1282710 Molecular Weight: 494.6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CC(=O)OCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)OCCCCCCOC(=O)C=C
• IUPAC Name: 6-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenoxy]hexyl prop-2-enoate
• InChIKey: KDDDBOTWRRILGO-UHFFFAOYSA-N
• INCHI: 1S/C30H38O6/c1-3-29(31)35-23-11-7-5-9-21-33-27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-22-10-6-8-12-24-36-30(32)4-2/h3-4,13-20H,1-2,5-12,21-24H2
• Molecular Weight: 494.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Dicarboxylic acids and derivatives Acrylic acid esters Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - Acrylic acid ester - Dicarboxylic acid or derivatives - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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: 494.600 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 21
• Exact Mass: 494.267 Da
• Monoisotopic Mass: 494.267 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 563.000
• 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