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Pimelic acid, 4-chloro-2-formylphenyl undecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chloro-2-formylphenyl undecyl ester
SpectraBase Compound ID Kl2A1Z2UNM9
InChI InChI=1S/C25H37ClO5/c1-2-3-4-5-6-7-8-9-13-18-30-24(28)14-11-10-12-15-25(29)31-23-17-16-22(26)19-21(23)20-27/h16-17,19-20H,2-15,18H2,1H3
InChIKey DGLURVFLNMDZIJ-UHFFFAOYSA-N
Mol Weight 453.0 g/mol
Molecular Formula C25H37ClO5
Exact Mass 452.232952 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AyCTI4mMlGl
Name Pimelic acid, 4-chloro-2-formylphenyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 452.232951986 u
Formula C25H37ClO5
InChI InChI=1S/C25H37ClO5/c1-2-3-4-5-6-7-8-9-13-18-30-24(28)14-11-10-12-15-25(29)31-23-17-16-22(26)19-21(23)20-27/h16-17,19-20H,2-15,18H2,1H3
InChIKey DGLURVFLNMDZIJ-UHFFFAOYSA-N
Molecular Weight 453.019 g/mol
SMILES C(CCCC(OCCCCCCCCCCC)=O)CC(OC1=CC=C(C=C1C=O)Cl)=O