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Phthalic acid, heptadecyl 2,4,5-trifluorobenzyl ester

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Phthalic acid, heptadecyl 2,4,5-trifluorobenzyl ester
SpectraBase Compound ID 67uWrwT6Per
InChI InChI=1S/C32H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-38-31(36)26-19-16-17-20-27(26)32(37)39-24-25-22-29(34)30(35)23-28(25)33/h16-17,19-20,22-23H,2-15,18,21,24H2,1H3
InChIKey ZJJDAVQPNNSJFD-UHFFFAOYSA-N
Mol Weight 548.7 g/mol
Molecular Formula C32H43F3O4
Exact Mass 548.311344 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B54mYGHPTt8
Name Phthalic acid, heptadecyl 2,4,5-trifluorobenzyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 548.311344350 u
Formula C32H43F3O4
InChI InChI=1S/C32H43F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-38-31(36)26-19-16-17-20-27(26)32(37)39-24-25-22-29(34)30(35)23-28(25)33/h16-17,19-20,22-23H,2-15,18,21,24H2,1H3
InChIKey ZJJDAVQPNNSJFD-UHFFFAOYSA-N
Molecular Weight 548.687 g/mol
SMILES C1=CC(=C(C=C1)C(OCCCCCCCCCCCCCCCCC)=O)C(OCC1=C(C=C(C(=C1)F)F)F)=O