Cas no 6345-85-3 (1-Heptanol, 2-pentyl-)

1-Heptanol, 2-pentyl- structure
1-Heptanol, 2-pentyl- structure
Product Name:1-Heptanol, 2-pentyl-
CAS No:6345-85-3
MF:C12H26O
MW:186.334244251251
CID:511413
PubChem ID:239008
Update Time:2025-04-19

1-Heptanol, 2-pentyl- Chemical and Physical Properties

Names and Identifiers

    • 1-Heptanol, 2-pentyl-
    • 2-pentylheptan-1-ol
    • Inchi: 1S/C12H26O/c1-3-5-7-9-12(11-13)10-8-6-4-2/h12-13H,3-11H2,1-2H3
    • InChI Key: NYVWQUGCZOIWAC-UHFFFAOYSA-N
    • SMILES: OCC(CCCCC)CCCCC

Computed Properties

  • Exact Mass: 186.19848
  • Monoisotopic Mass: 186.198
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 9
  • Complexity: 81.1
  • 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: 4.8
  • Topological Polar Surface Area: 20.2?2

Experimental Properties

  • Density: 0.829
  • Boiling Point: 245.5°C at 760 mmHg
  • Flash Point: 100.1°C
  • Refractive Index: 1.439
  • PSA: 20.23
  • LogP: 3.75550

1-Heptanol, 2-pentyl- Pricemore >>

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