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Sebacic acid, 4-chloro-2-methylphenyl pentyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 4-chloro-2-methylphenyl pentyl ester
SpectraBase Compound ID L7mdq6Y6m4Y
InChI InChI=1S/C22H33ClO4/c1-3-4-11-16-26-21(24)12-9-7-5-6-8-10-13-22(25)27-20-15-14-19(23)17-18(20)2/h14-15,17H,3-13,16H2,1-2H3
InChIKey OWCVSZNFRVCLIL-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 GrGhUqs672i
Name Sebacic acid, 4-chloro-2-methylphenyl pentyl 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/c1-3-4-11-16-26-21(24)12-9-7-5-6-8-10-13-22(25)27-20-15-14-19(23)17-18(20)2/h14-15,17H,3-13,16H2,1-2H3
InChIKey OWCVSZNFRVCLIL-UHFFFAOYSA-N
Molecular Weight 396.955 g/mol
SMILES C(C(OC=1C(C)=CC(=CC1)Cl)=O)CCCCCCCC(OCCCCC)=O