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Sebacic acid, 2,5-difluorobenzyl pentyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2,5-difluorobenzyl pentyl ester
SpectraBase Compound ID LplAieO0iaq
InChI InChI=1S/C22H32F2O4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(23)13-14-20(18)24/h13-14,16H,2-12,15,17H2,1H3
InChIKey QTSCDVXJTUBEQP-UHFFFAOYSA-N
Mol Weight 398.5 g/mol
Molecular Formula C22H32F2O4
Exact Mass 398.226866 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GdXdGg7K9E1
Name Sebacic acid, 2,5-difluorobenzyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 398.226865832 u
Formula C22H32F2O4
InChI InChI=1S/C22H32F2O4/c1-2-3-10-15-27-21(25)11-8-6-4-5-7-9-12-22(26)28-17-18-16-19(23)13-14-20(18)24/h13-14,16H,2-12,15,17H2,1H3
InChIKey QTSCDVXJTUBEQP-UHFFFAOYSA-N
Molecular Weight 398.491 g/mol
SMILES C(CCCCCCC(OCCCCC)=O)CC(OCC=1C(F)=CC=C(F)C1)=O