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Pimelic acid, 4-chloro-2-methylphenyl dodecyl ester

View entire compound with spectra: 1 NMR

Pimelic acid, 4-chloro-2-methylphenyl dodecyl ester
SpectraBase Compound ID FfRmrcBGxSj
InChI InChI=1S/C26H41ClO4/c1-3-4-5-6-7-8-9-10-11-15-20-30-25(28)16-13-12-14-17-26(29)31-24-19-18-23(27)21-22(24)2/h18-19,21H,3-17,20H2,1-2H3
InChIKey CFCHSVFOCHEONT-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 CHQ6uBrAz5R
Name Pimelic acid, 4-chloro-2-methylphenyl 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/c1-3-4-5-6-7-8-9-10-11-15-20-30-25(28)16-13-12-14-17-26(29)31-24-19-18-23(27)21-22(24)2/h18-19,21H,3-17,20H2,1-2H3
InChIKey CFCHSVFOCHEONT-UHFFFAOYSA-N
Molecular Weight 453.063 g/mol
SMILES C(CCCC(OCCCCCCCCCCCC)=O)CC(OC=1C=CC(=CC1C)Cl)=O