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Phthalic acid, dodecyl 3-iodobenzyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, dodecyl 3-iodobenzyl ester
SpectraBase Compound ID Hb2rpOEf7x6
InChI InChI=1S/C27H35IO4/c1-2-3-4-5-6-7-8-9-10-13-19-31-26(29)24-17-11-12-18-25(24)27(30)32-21-22-15-14-16-23(28)20-22/h11-12,14-18,20H,2-10,13,19,21H2,1H3
InChIKey MADRXMPVBYPPEK-UHFFFAOYSA-N
Mol Weight 550.5 g/mol
Molecular Formula C27H35IO4
Exact Mass 550.158005 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A4MICvBgBII
Name Phthalic acid, dodecyl 3-iodobenzyl ester
Comments Computed using HOSE algorithm
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Exact Mass 550.158004603 u
Formula C27H35IO4
InChI InChI=1S/C27H35IO4/c1-2-3-4-5-6-7-8-9-10-13-19-31-26(29)24-17-11-12-18-25(24)27(30)32-21-22-15-14-16-23(28)20-22/h11-12,14-18,20H,2-10,13,19,21H2,1H3
InChIKey MADRXMPVBYPPEK-UHFFFAOYSA-N
Molecular Weight 550.477 g/mol
SMILES C(C1=CC=CC=C1C(OCC1=CC=CC(=C1)I)=O)(OCCCCCCCCCCCC)=O