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Sebacic acid, heptyl 1-phenyl-2,2,2-trifluoromethylethyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptyl 1-phenyl-2,2,2-trifluoromethylethyl ester
SpectraBase Compound ID 4TEpZzwx8ZH
InChI InChI=1S/C25H37F3O4/c1-2-3-4-9-15-20-31-22(29)18-13-7-5-6-8-14-19-23(30)32-24(25(26,27)28)21-16-11-10-12-17-21/h10-12,16-17,24H,2-9,13-15,18-20H2,1H3
InChIKey FPHQCWAHZJCNHI-UHFFFAOYSA-N
Mol Weight 458.6 g/mol
Molecular Formula C25H37F3O4
Exact Mass 458.264394 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4OzlAvvw6nj
Name Sebacic acid, heptyl 1-phenyl-2,2,2-trifluoromethylethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 458.264394156 u
Formula C25H37F3O4
InChI InChI=1S/C25H37F3O4/c1-2-3-4-9-15-20-31-22(29)18-13-7-5-6-8-14-19-23(30)32-24(25(26,27)28)21-16-11-10-12-17-21/h10-12,16-17,24H,2-9,13-15,18-20H2,1H3
InChIKey FPHQCWAHZJCNHI-UHFFFAOYSA-N
Molecular Weight 458.562 g/mol
SMILES C(CCCCCCCC(OC(C1=CC=CC=C1)C(F)(F)F)=O)C(OCCCCCCC)=O