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Sebacic acid, 2,3-dimethylphenyl heptyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, 2,3-dimethylphenyl heptyl ester
SpectraBase Compound ID 7axKcIYquAP
InChI InChI=1S/C25H40O4/c1-4-5-6-11-14-20-28-24(26)18-12-9-7-8-10-13-19-25(27)29-23-17-15-16-21(2)22(23)3/h15-17H,4-14,18-20H2,1-3H3
InChIKey XTBIBCSSYGKCSM-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Bt3IUsab8qE
Name Sebacic acid, 2,3-dimethylphenyl heptyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-4-5-6-11-14-20-28-24(26)18-12-9-7-8-10-13-19-25(27)29-23-17-15-16-21(2)22(23)3/h15-17H,4-14,18-20H2,1-3H3
InChIKey XTBIBCSSYGKCSM-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(CCCCC(OC1=C(C(C)=CC=C1)C)=O)CCCC(OCCCCCCC)=O