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Pimelic acid, 4-chlorobenzyl dodecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chlorobenzyl dodecyl ester
SpectraBase Compound ID BQjT3mUfRzl
InChI InChI=1S/C26H41ClO4/c1-2-3-4-5-6-7-8-9-10-14-21-30-25(28)15-12-11-13-16-26(29)31-22-23-17-19-24(27)20-18-23/h17-20H,2-16,21-22H2,1H3
InChIKey KTMWVYYLMNSHFZ-UHFFFAOYSA-N
Mol Weight 453.1 g/mol
Molecular Formula C26H41ClO4
Exact Mass 452.269337 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1l0Tx2PK0IT
Name Pimelic acid, 4-chlorobenzyl dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.269337496 u
Formula C26H41ClO4
InChI InChI=1S/C26H41ClO4/c1-2-3-4-5-6-7-8-9-10-14-21-30-25(28)15-12-11-13-16-26(29)31-22-23-17-19-24(27)20-18-23/h17-20H,2-16,21-22H2,1H3
InChIKey KTMWVYYLMNSHFZ-UHFFFAOYSA-N
Molecular Weight 453.063 g/mol
SMILES C(OCC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCCCCCCCCCCCC)=O