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Sebacic acid, 4-chlorophenethyl isobutyl ester

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Sebacic acid, 4-chlorophenethyl isobutyl ester
SpectraBase Compound ID IBhE88SYHQi
InChI InChI=1S/C22H33ClO4/c1-18(2)17-27-22(25)10-8-6-4-3-5-7-9-21(24)26-16-15-19-11-13-20(23)14-12-19/h11-14,18H,3-10,15-17H2,1-2H3
InChIKey AHWRGQHIHLBGQC-UHFFFAOYSA-N
Mol Weight 397.0 g/mol
Molecular Formula C22H33ClO4
Exact Mass 396.206737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7G8rXvRi0Fw
Name Sebacic acid, 4-chlorophenethyl isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.206737239 u
Formula C22H33ClO4
InChI InChI=1S/C22H33ClO4/c1-18(2)17-27-22(25)10-8-6-4-3-5-7-9-21(24)26-16-15-19-11-13-20(23)14-12-19/h11-14,18H,3-10,15-17H2,1-2H3
InChIKey AHWRGQHIHLBGQC-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES C(CCCCCCCC(OCCC1=CC=C(C=C1)Cl)=O)C(OCC(C)C)=O