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

View entire compound with spectra: 1 NMR

Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl propyl ester
SpectraBase Compound ID JM7O92iMtTO
InChI InChI=1S/C21H29F3O4/c1-2-16-27-18(25)14-10-5-3-4-6-11-15-19(26)28-20(21(22,23)24)17-12-8-7-9-13-17/h7-9,12-13,20H,2-6,10-11,14-16H2,1H3
InChIKey RVVXQSQGXWWEPS-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 2RWQnMXTnLa
Name Sebacic acid, 1-phenyl-2,2,2-trifluoromethylethyl propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 402.201793899 u
Formula C21H29F3O4
InChI InChI=1S/C21H29F3O4/c1-2-16-27-18(25)14-10-5-3-4-6-11-15-19(26)28-20(21(22,23)24)17-12-8-7-9-13-17/h7-9,12-13,20H,2-6,10-11,14-16H2,1H3
InChIKey RVVXQSQGXWWEPS-UHFFFAOYSA-N
Molecular Weight 402.454 g/mol
SMILES C(CCCCCCCC(OC(C1=CC=CC=C1)C(F)(F)F)=O)C(OCCC)=O