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Phthalic acid, heptadecyl 2-trifluoromethylbenzyl ester

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Phthalic acid, heptadecyl 2-trifluoromethylbenzyl ester
SpectraBase Compound ID 9CUvMFFb4wC
InChI InChI=1S/C33H45F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-39-31(37)28-22-17-18-23-29(28)32(38)40-26-27-21-16-19-24-30(27)33(34,35)36/h16-19,21-24H,2-15,20,25-26H2,1H3
InChIKey AXDJHVSGGHGZHO-UHFFFAOYSA-N
Mol Weight 562.7 g/mol
Molecular Formula C33H45F3O4
Exact Mass 562.326994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6NNMu9DeBHo
Name Phthalic acid, heptadecyl 2-trifluoromethylbenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 562.326994414 u
Formula C33H45F3O4
InChI InChI=1S/C33H45F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-39-31(37)28-22-17-18-23-29(28)32(38)40-26-27-21-16-19-24-30(27)33(34,35)36/h16-19,21-24H,2-15,20,25-26H2,1H3
InChIKey AXDJHVSGGHGZHO-UHFFFAOYSA-N
Molecular Weight 562.714 g/mol
SMILES C(C1=CC=CC=C1C(OCC=1C=CC=CC1C(F)(F)F)=O)(OCCCCCCCCCCCCCCCCC)=O