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4-oxo-4-Phenylbutyric acid, heptadecyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

4-oxo-4-Phenylbutyric acid, heptadecyl ester
SpectraBase Compound ID I9vslf83prd
InChI InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30-27(29)23-22-26(28)25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3
InChIKey WPQLMCFXTSNXQM-UHFFFAOYSA-N
Mol Weight 416.6 g/mol
Molecular Formula C27H44O3
Exact Mass 416.329045 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID dIONrxqoqs
Name 4-oxo-4-Phenylbutyric acid, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.329045274 u
Formula C27H44O3
InChI InChI=1S/C27H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-30-27(29)23-22-26(28)25-20-17-16-18-21-25/h16-18,20-21H,2-15,19,22-24H2,1H3
InChIKey WPQLMCFXTSNXQM-UHFFFAOYSA-N
Molecular Weight 416.646 g/mol
SMILES C(C(OCCCCCCCCCCCCCCCCC)=O)CC(C=1C=CC=CC1)=O