Cas no 761-40-0 (4-hydroperoxy-n-heptane)

4-hydroperoxy-n-heptane structure
4-hydroperoxy-n-heptane structure
Product Name:4-hydroperoxy-n-heptane
CAS No:761-40-0
MF:C7H16O2
MW:132.200742721558
CID:862184
PubChem ID:136577
Update Time:2025-04-19

4-hydroperoxy-n-heptane Chemical and Physical Properties

Names and Identifiers

    • 4-hydroperoxy-n-heptane
    • Heptan-4-yl hydroperoxide
    • hydroperoxide, 1-propylbutyl
    • 761-40-0
    • SCHEMBL12309840
    • DTXSID00226980
    • Inchi: 1S/C7H16O2/c1-3-5-7(9-8)6-4-2/h7-8H,3-6H2,1-2H3
    • InChI Key: MRKPKEMCNSQLLX-UHFFFAOYSA-N
    • SMILES: O(C(CCC)CCC)O

Computed Properties

  • Exact Mass: 132.11508
  • Monoisotopic Mass: 132.115
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 5
  • Complexity: 48.9
  • 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: 2.2
  • Topological Polar Surface Area: 29.5?2

Experimental Properties

  • Density: 0.891
  • Boiling Point: 196.3°C at 760 mmHg
  • Flash Point: 72.5°C
  • Refractive Index: 1.422
  • PSA: 29.46
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