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Diethylmalonic acid, hexyl 4-trifluoromethylbenzyl ester

View entire compound with spectra: 1 NMR

Diethylmalonic acid, hexyl 4-trifluoromethylbenzyl ester
SpectraBase Compound ID 6QyZFmZAYhV
InChI InChI=1S/C21H29F3O4/c1-4-7-8-9-14-27-18(25)20(5-2,6-3)19(26)28-15-16-10-12-17(13-11-16)21(22,23)24/h10-13H,4-9,14-15H2,1-3H3
InChIKey JGODUDZMZWRXBW-UHFFFAOYSA-N
Mol Weight 402.45 g/mol
Molecular Formula C21H29F3O4
Exact Mass 402.201794 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7pwqNBtKKSi
Name Diethylmalonic acid, hexyl 4-trifluoromethylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.201793899 u
Formula C21H29F3O4
InChI InChI=1S/C21H29F3O4/c1-4-7-8-9-14-27-18(25)20(5-2,6-3)19(26)28-15-16-10-12-17(13-11-16)21(22,23)24/h10-13H,4-9,14-15H2,1-3H3
InChIKey JGODUDZMZWRXBW-UHFFFAOYSA-N
Molecular Weight 402.454 g/mol
SMILES CCC(C(OCCCCCC)=O)(C(OCC1=CC=C(C=C1)C(F)(F)F)=O)CC