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Glutaric acid, hex-4-yn-3-yl pentafluorobenzyl ester
SpectraBase Compound ID 5D2V7wB7NYV
InChI InChI=1S/C18H17F5O4/c1-3-6-10(4-2)27-13(25)8-5-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,4-5,7-9H2,1-2H3
InChIKey HFXPEDGNKPYJCL-UHFFFAOYSA-N
Mol Weight 392.32 g/mol
Molecular Formula C18H17F5O4
Exact Mass 392.1047 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6501svUcTu7
Name Glutaric acid, hex-4-yn-3-yl pentafluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 392.104699838 u
Formula C18H17F5O4
InChI InChI=1S/C18H17F5O4/c1-3-6-10(4-2)27-13(25)8-5-7-12(24)26-9-11-14(19)16(21)18(23)17(22)15(11)20/h10H,4-5,7-9H2,1-2H3
InChIKey HFXPEDGNKPYJCL-UHFFFAOYSA-N
Molecular Weight 392.322 g/mol
SMILES C(CCC(OC(CC)C#CC)=O)C(OCC1=C(C(=C(C(=C1F)F)F)F)F)=O