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Sebacic acid, 2-chloro-5-methylphenyl isobutyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2-chloro-5-methylphenyl isobutyl ester
SpectraBase Compound ID 3MroyNO3yrm
InChI InChI=1S/C21H31ClO4/c1-16(2)15-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-17(3)12-13-18(19)22/h12-14,16H,4-11,15H2,1-3H3
InChIKey IAVANRSTLJNDIL-UHFFFAOYSA-N
Mol Weight 382.93 g/mol
Molecular Formula C21H31ClO4
Exact Mass 382.191087 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IkiGAsh9oX9
Name Sebacic acid, 2-chloro-5-methylphenyl isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.191087174 u
Formula C21H31ClO4
InChI InChI=1S/C21H31ClO4/c1-16(2)15-25-20(23)10-8-6-4-5-7-9-11-21(24)26-19-14-17(3)12-13-18(19)22/h12-14,16H,4-11,15H2,1-3H3
InChIKey IAVANRSTLJNDIL-UHFFFAOYSA-N
Molecular Weight 382.928 g/mol
SMILES C(CCCC(OC1=CC(C)=CC=C1Cl)=O)CCCCC(OCC(C)C)=O