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Sebacic acid, pentyl 3,4,5-trichlorophenyl ester

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Sebacic acid, pentyl 3,4,5-trichlorophenyl ester
SpectraBase Compound ID KcdSEEZ9OSp
InChI InChI=1S/C21H29Cl3O4/c1-2-3-10-13-27-19(25)11-8-6-4-5-7-9-12-20(26)28-16-14-17(22)21(24)18(23)15-16/h14-15H,2-13H2,1H3
InChIKey WYGRGHJLLGAWCO-UHFFFAOYSA-N
Mol Weight 451.82 g/mol
Molecular Formula C21H29Cl3O4
Exact Mass 450.113143 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I2x6SHm3W75
Name Sebacic acid, pentyl 3,4,5-trichlorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 450.113142510 u
Formula C21H29Cl3O4
InChI InChI=1S/C21H29Cl3O4/c1-2-3-10-13-27-19(25)11-8-6-4-5-7-9-12-20(26)28-16-14-17(22)21(24)18(23)15-16/h14-15H,2-13H2,1H3
InChIKey WYGRGHJLLGAWCO-UHFFFAOYSA-N
Molecular Weight 451.818 g/mol
SMILES C(CCCCCC(OC1=CC(=C(C(=C1)Cl)Cl)Cl)=O)CCC(OCCCCC)=O