Cas no 74966-25-9 (4',4pi(5pi)-divaleryldibenzo-18-crown-6)

4',4pi(5pi)-divaleryldibenzo-18-crown-6 structure
74966-25-9 structure
Product Name:4',4pi(5pi)-divaleryldibenzo-18-crown-6
CAS No:74966-25-9
MF:C30H40O8
MW:528.633810043335
CID:980711
PubChem ID:2734265
Update Time:2025-04-19

4',4pi(5pi)-divaleryldibenzo-18-crown-6 Chemical and Physical Properties

Names and Identifiers

    • 4',4pi(5pi)-divaleryldibenzo-18-crown-6
    • 4 ,4(5)-Divaleryldibenzo-18-crown-6
    • 4',4''(5'')-Divaleryldibenzo-18-crown-6
    • 4',4'(5')-DIVALERYLDIBENZO-18-CROWN-6
    • NULL
    • 1-(13-pentanoyl-5,6,7,8,9,10,11,16,17,18,19,20,21,22-tetradecahydrodibenzo[a,j ][18]annulen-2-yl)pentan-1-one
    • 1,1'-(6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-diyl)dipentan-1-one
    • AC1MC0QH
    • MolPort-002-574-692
    • ST023567
    • STL333740
    • STOCK2S-93846
    • FT-0701527
    • AKOS022105495
    • DTXSID10370185
    • 74966-25-9
    • 1-(24-pentanoyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)pentan-1-one
    • ZINC04284025
    • 1,1'-(6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-diyl)bis(pentan-1-one)
    • 67967-48-0
    • Inchi： 1S/C30H40O8/c1-3-5-7-25(31)23-9-11-27-29(21-23)37-19-15-33-14-18-36-28-12-10-24(26(32)8-6-4-2)22-30(28)38-20-16-34-13-17-35-27/h9-12,21-22H,3-8,13-20H2,1-2H3
    • InChI Key： SQFZHSMTSMJDKY-UHFFFAOYSA-N
    • SMILES： O1CCOCCOC2C=CC(=CC=2OCCOCCOC2C=CC(=CC1=2)C(CCCC)=O)C(CCCC)=O

Computed Properties

  • Exact Mass: 528.27200
  • Monoisotopic Mass: 528.27231823g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 8
  • Complexity: 615
  • 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
  • Surface Charge: 0
  • Tautomer Count: 3
  • XLogP3: 5.1
  • Topological Polar Surface Area: 89.5?2

Experimental Properties

  • Color/Form: Not available
  • Density: 1.0951 (rough estimate)
  • Melting Point: 117-133 °C
  • Boiling Point: 568.81°C (rough estimate)
  • Refractive Index: 1.6000 (estimate)
  • PSA: 89.52000
  • LogP: 5.69460
  • Solubility: Not available

4',4pi(5pi)-divaleryldibenzo-18-crown-6 Security Information

  • Hazard Category Code： 36/37/38-20/21/22
  • Safety Instruction： S26-S36/37/39
  • Hazardous Material Identification： Xn
  • Risk Phrases：R20/21/22; R36/37/38
  • Safety Term：S26;S36/37/39

4',4pi(5pi)-divaleryldibenzo-18-crown-6 Customs Data

  • HS CODE：29329900

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