Cas no 16491-57-9 (2-Heptynoic acid,pentyl ester)

2-Heptynoic acid,pentyl ester structure
2-Heptynoic acid,pentyl ester structure
Product Name:2-Heptynoic acid,pentyl ester
CAS No:16491-57-9
MF:C12H20O2
MW:196.286004066467
CID:231337
PubChem ID:249219
Update Time:2025-04-19

2-Heptynoic acid,pentyl ester Chemical and Physical Properties

Names and Identifiers

    • 2-Heptynoic acid,pentyl ester
    • pentyl hept-2-ynoate
    • AC1L6NZT
    • AC1Q5BQS
    • AR-1L0095
    • CTK4D1932
    • NSC67280
    • NSC-67280
    • Pentyl 2-heptynoate
    • 16491-57-9
    • DTXSID90290190
    • Inchi： 1S/C12H20O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-7,9,11H2,1-2H3
    • InChI Key： YKSQVHRAXYKFIK-UHFFFAOYSA-N
    • SMILES： O(C(C#CCCCC)=O)CCCCC

Computed Properties

  • Exact Mass: 196.1464
  • Monoisotopic Mass: 196.146329876g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 7
  • Complexity: 207
  • 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: 4.4
  • Topological Polar Surface Area: 26.3?2

Experimental Properties

  • PSA: 26.3

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