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2,2,4-Trimethyl-4-(4-hydroxyphenyl)chroman, pentafluoropropionate

View entire compound with spectra: 1 NMR, and 1 FTIR

2,2,4-Trimethyl-4-(4-hydroxyphenyl)chroman, pentafluoropropionate
SpectraBase Compound ID 9CPRDkKEnzP
InChI InChI=1S/C21H19F5O3/c1-18(2)12-19(3,15-6-4-5-7-16(15)29-18)13-8-10-14(11-9-13)28-17(27)20(22,23)21(24,25)26/h4-11H,12H2,1-3H3
InChIKey QFNWUIKPTWEUSB-UHFFFAOYSA-N
Mol Weight 414.37 g/mol
Molecular Formula C21H19F5O3
Exact Mass 414.125435 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8FslSsPp2Lb
Name 2,2,4-Trimethyl-4-(4-hydroxyphenyl)chroman, pentafluoropropionate
Comments Computed using HOSE algorithm
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Exact Mass 414.125435284 u
Formula C21H19F5O3
InChI InChI=1S/C21H19F5O3/c1-18(2)12-19(3,15-6-4-5-7-16(15)29-18)13-8-10-14(11-9-13)28-17(27)20(22,23)21(24,25)26/h4-11H,12H2,1-3H3
InChIKey QFNWUIKPTWEUSB-UHFFFAOYSA-N
Molecular Weight 414.372 g/mol
SMILES C1(OC2=C(C(C1)(C)C1=CC=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)C=CC=C2)(C)C