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

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Phthalic acid, hexadecyl 2,4,5-trifluorobenzyl ester
SpectraBase Compound ID AwzXl9fSNna
InChI InChI=1S/C31H41F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-37-30(35)25-18-15-16-19-26(25)31(36)38-23-24-21-28(33)29(34)22-27(24)32/h15-16,18-19,21-22H,2-14,17,20,23H2,1H3
InChIKey AHTOKSRBHHBGDC-UHFFFAOYSA-N
Mol Weight 534.7 g/mol
Molecular Formula C31H41F3O4
Exact Mass 534.295694 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID bv62DgAv6E
Name Phthalic acid, hexadecyl 2,4,5-trifluorobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 534.295694285 u
Formula C31H41F3O4
InChI InChI=1S/C31H41F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-37-30(35)25-18-15-16-19-26(25)31(36)38-23-24-21-28(33)29(34)22-27(24)32/h15-16,18-19,21-22H,2-14,17,20,23H2,1H3
InChIKey AHTOKSRBHHBGDC-UHFFFAOYSA-N
Molecular Weight 534.660 g/mol
SMILES C1=CC(=C(C=C1)C(OCCCCCCCCCCCCCCCC)=O)C(OCC1=C(C=C(C(=C1)F)F)F)=O