Cas no 66885-76-5 (1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester)

1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester structure
66885-76-5 structure
Product Name:1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester
CAS No:66885-76-5
MF:C32H30O12
MW:606.573410511017
CID:395626
PubChem ID:59510331
Update Time:2025-04-19

1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester Chemical and Physical Properties

Names and Identifiers

    • 1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester
    • 4-[4-[4-[4-(4-carboxybenzoyl)oxybutoxycarbonyl]benzoyl]oxybutoxycarbonyl]benzoic acid
    • SCHEMBL12799479
    • 66885-76-5
    • 4,4'-[1,4-Phenylenebis(carbonyloxybutane-4,1-diyloxycarbonyl)]dibenzoic acid
    • DTXSID20732215
    • Inchi： 1S/C32H30O12/c33-27(34)21-5-9-23(10-6-21)29(37)41-17-1-3-19-43-31(39)25-13-15-26(16-14-25)32(40)44-20-4-2-18-42-30(38)24-11-7-22(8-12-24)28(35)36/h5-16H,1-4,17-20H2,(H,33,34)(H,35,36)
    • InChI Key： BHMFRRBMONBZNQ-UHFFFAOYSA-N
    • SMILES： O(C(C1C=CC(=CC=1)C(=O)OCCCCOC(C1C=CC(C(=O)O)=CC=1)=O)=O)CCCCOC(C1C=CC(C(=O)O)=CC=1)=O

Computed Properties

  • Exact Mass: 606.1737
  • Monoisotopic Mass: 606.17372639g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 44
  • Rotatable Bond Count: 20
  • Complexity: 892
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.2
  • Topological Polar Surface Area: 180?2

Experimental Properties

  • PSA: 179.8

1,4-Benzenedicarboxylic acid, bis[4-[(4-carboxybenzoyl)oxy]butyl] ester Related Literature

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