Cas no 18618-91-2 (3-(Hydroxymethyl)heptan-4-yl butanoate)

3-(Hydroxymethyl)heptan-4-yl butanoate structure
18618-91-2 structure
Product Name:3-(Hydroxymethyl)heptan-4-yl butanoate
CAS No:18618-91-2
MF:C12H24O3
MW:216.317164421082
CID:2659322
Update Time:2023-08-06

3-(Hydroxymethyl)heptan-4-yl butanoate Chemical and Physical Properties

Names and Identifiers

    • 3-(hydroxymethyl)heptan-4-yl butanoate
    • Butyric acid 1-propyl-2-(hydroxymethyl)butyl ester
    • Butyric acid 2-hydroxymethyl-1-propylbutyl ester
    • 3-butyryloxy-2-ethyl-1-hexanol
    • 3-(Hydroxymethyl)heptan-4-yl butanoate
    • Inchi: 1S/C12H24O3/c1-4-7-11(10(6-3)9-13)15-12(14)8-5-2/h10-11,13H,4-9H2,1-3H3
    • InChI Key: VGXSATHUPYIAQX-UHFFFAOYSA-N
    • SMILES: O(C(CCC)=O)C(CCC)C(CO)CC

Computed Properties

  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 9
  • Complexity: 168
  • Topological Polar Surface Area: 46.5
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