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4-(Trifluoromethyl)benzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester

View entire compound with spectra: 1 NMR

4-(Trifluoromethyl)benzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
SpectraBase Compound ID 208s6BukXmy
InChI InChI=1S/C18H19F3O2/c1-12(2)5-10-16(11-13(3)4)23-17(22)14-6-8-15(9-7-14)18(19,20)21/h6-9,13,16H,1,11H2,2-4H3
InChIKey JQEGRNUHQCTXDX-UHFFFAOYSA-N
Mol Weight 324.34 g/mol
Molecular Formula C18H19F3O2
Exact Mass 324.133714 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ec7w0t0jDB8
Name 4-(Trifluoromethyl)benzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 324.133714339 u
Formula C18H19F3O2
InChI InChI=1S/C18H19F3O2/c1-12(2)5-10-16(11-13(3)4)23-17(22)14-6-8-15(9-7-14)18(19,20)21/h6-9,13,16H,1,11H2,2-4H3
InChIKey JQEGRNUHQCTXDX-UHFFFAOYSA-N
Molecular Weight 324.343 g/mol
SMILES C1=CC(=CC=C1C(OC(CC(C)C)C#CC(=C)C)=O)C(F)(F)F