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Pimelic acid, 1-phenylpropyl tridecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 1-phenylpropyl tridecyl ester
SpectraBase Compound ID KEQqacxRJv7
InChI InChI=1S/C29H48O4/c1-3-5-6-7-8-9-10-11-12-13-20-25-32-28(30)23-18-15-19-24-29(31)33-27(4-2)26-21-16-14-17-22-26/h14,16-17,21-22,27H,3-13,15,18-20,23-25H2,1-2H3
InChIKey NVQDEOCEGRFNIM-UHFFFAOYSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1sWUTi2qhhD
Name Pimelic acid, 1-phenylpropyl tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-3-5-6-7-8-9-10-11-12-13-20-25-32-28(30)23-18-15-19-24-29(31)33-27(4-2)26-21-16-14-17-22-26/h14,16-17,21-22,27H,3-13,15,18-20,23-25H2,1-2H3
InChIKey NVQDEOCEGRFNIM-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C(CCCC(OCCCCCCCCCCCCC)=O)CC(OC(CC)C1=CC=CC=C1)=O