Cas no 17356-17-1 (1-Heptyn-3-ol,3-methyl-)

1-Heptyn-3-ol,3-methyl- structure
1-Heptyn-3-ol,3-methyl- structure
Product Name:1-Heptyn-3-ol,3-methyl-
CAS No:17356-17-1
MF:C8H14O
MW:126.196162700653
CID:122284
PubChem ID:3950510
Update Time:2025-04-18

1-Heptyn-3-ol,3-methyl- Chemical and Physical Properties

Names and Identifiers

    • 1-Heptyn-3-ol,3-methyl-
    • 3-METHYL-1-HEPTYN-3-OL
    • 3-methylhept-1-yn-3-ol
    • 1-Heptyn-3-ol,3-methyl
    • 2-ethynyl-2-hexanol
    • 3-Methyl-hept-1-in-3-ol
    • 3-methyl-hept-1-yn-3-ol
    • BB_SC-2018
    • Methylbutylacetylenylcarbinol
    • FT-0726813
    • AKOS005617511
    • SCHEMBL978716
    • 1-Heptyn-3-ol, 3-methyl-
    • 3-methyl-1-heptyn-3-ol, AldrichCPR
    • VS-08643
    • CS-0316421
    • 17356-17-1
    • DTXSID50398181
    • Inchi: 1S/C8H14O/c1-4-6-7-8(3,9)5-2/h2,9H,4,6-7H2,1,3H3
    • InChI Key: KHKXRZKMAVADSE-UHFFFAOYSA-N
    • SMILES: OC(C#C)(C)CCCC

Computed Properties

  • Exact Mass: 126.10400
  • Monoisotopic Mass: 126.104465066g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 120
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.7
  • Topological Polar Surface Area: 20.2?2

Experimental Properties

  • PSA: 20.23000
  • LogP: 1.56080
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