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Sebacic acid, isobutyl 4-(2-phenylpropyl-2)-phenyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isobutyl 4-(2-phenylpropyl-2)-phenyl ester
SpectraBase Compound ID KNwsxam2O0f
InChI InChI=1S/C29H40O4/c1-23(2)22-32-27(30)16-12-7-5-6-8-13-17-28(31)33-26-20-18-25(19-21-26)29(3,4)24-14-10-9-11-15-24/h9-11,14-15,18-21,23H,5-8,12-13,16-17,22H2,1-4H3
InChIKey IUUPLMXJADRNIM-UHFFFAOYSA-N
Mol Weight 452.6 g/mol
Molecular Formula C29H40O4
Exact Mass 452.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4u4tH577He4
Name Sebacic acid, isobutyl 4-(2-phenylpropyl-2)-phenyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.292659764 u
Formula C29H40O4
InChI InChI=1S/C29H40O4/c1-23(2)22-32-27(30)16-12-7-5-6-8-13-17-28(31)33-26-20-18-25(19-21-26)29(3,4)24-14-10-9-11-15-24/h9-11,14-15,18-21,23H,5-8,12-13,16-17,22H2,1-4H3
InChIKey IUUPLMXJADRNIM-UHFFFAOYSA-N
Molecular Weight 452.635 g/mol
SMILES C(CCCCCC(OC1=CC=C(C(C2=CC=CC=C2)(C)C)C=C1)=O)CCC(OCC(C)C)=O