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Pimelic acid, 2-chloro-5-methylphenyl dodecyl ester

View entire compound with spectra: 1 MS (GC)

Pimelic acid, 2-chloro-5-methylphenyl dodecyl ester
SpectraBase Compound ID CqXskjr9PYB
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)31-24-21-22(2)18-19-23(24)27/h18-19,21H,3-17,20H2,1-2H3
InChIKey IFSMZAVJNCRSCF-UHFFFAOYSA-N
Mol Weight 453.1 g/mol
Molecular Formula C26H41ClO4
Exact Mass 452.269337 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DxnhOZPkSPO
Name Pimelic acid, 2-chloro-5-methylphenyl dodecyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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)31-24-21-22(2)18-19-23(24)27/h18-19,21H,3-17,20H2,1-2H3
InChIKey IFSMZAVJNCRSCF-UHFFFAOYSA-N
Molecular Weight 453.063 g/mol
SMILES C(CCCCCC(Oc1cc(ccc1Cl)C)=O)(OCCCCCCCCCCCC)=O
SPLASH splash10-0006-7900000000-f59cca751324156f7217
Source of Spectrum TIPS-2022-757-0
Wiley ID 1822274