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Phthalic acid, 3-iodobenzyl tridecyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, 3-iodobenzyl tridecyl ester
SpectraBase Compound ID Blr1CSlIExt
InChI InChI=1S/C28H37IO4/c1-2-3-4-5-6-7-8-9-10-11-14-20-32-27(30)25-18-12-13-19-26(25)28(31)33-22-23-16-15-17-24(29)21-23/h12-13,15-19,21H,2-11,14,20,22H2,1H3
InChIKey QUMFNHMGDIUCPY-UHFFFAOYSA-N
Mol Weight 564.5 g/mol
Molecular Formula C28H37IO4
Exact Mass 564.173655 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 80fjSUtKcqQ
Name Phthalic acid, 3-iodobenzyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 564.173654667 u
Formula C28H37IO4
InChI InChI=1S/C28H37IO4/c1-2-3-4-5-6-7-8-9-10-11-14-20-32-27(30)25-18-12-13-19-26(25)28(31)33-22-23-16-15-17-24(29)21-23/h12-13,15-19,21H,2-11,14,20,22H2,1H3
InChIKey QUMFNHMGDIUCPY-UHFFFAOYSA-N
Molecular Weight 564.504 g/mol
SMILES C(C1=CC=CC=C1C(OCC1=CC=CC(=C1)I)=O)(OCCCCCCCCCCCCC)=O