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Terephthalic acid, hexyl 4-(trifluoromethyl)benzyl ester

View entire compound with spectra: 1 NMR

Terephthalic acid, hexyl 4-(trifluoromethyl)benzyl ester
SpectraBase Compound ID HFuZiZJhMGp
InChI InChI=1S/C22H23F3O4/c1-2-3-4-5-14-28-20(26)17-8-10-18(11-9-17)21(27)29-15-16-6-12-19(13-7-16)22(23,24)25/h6-13H,2-5,14-15H2,1H3
InChIKey IPTCXVTUVBYCMS-UHFFFAOYSA-N
Mol Weight 408.42 g/mol
Molecular Formula C22H23F3O4
Exact Mass 408.154844 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4ZN1uRWHJ3H
Name Terephthalic acid, hexyl 4-(trifluoromethyl)benzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 408.154843706 u
Formula C22H23F3O4
InChI InChI=1S/C22H23F3O4/c1-2-3-4-5-14-28-20(26)17-8-10-18(11-9-17)21(27)29-15-16-6-12-19(13-7-16)22(23,24)25/h6-13H,2-5,14-15H2,1H3
InChIKey IPTCXVTUVBYCMS-UHFFFAOYSA-N
Molecular Weight 408.417 g/mol
SMILES C1=CC(=CC=C1C(OCC1=CC=C(C=C1)C(F)(F)F)=O)C(OCCCCCC)=O