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2-Benzyl-3-phenacyl-succinic acid dimethyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

2-Benzyl-3-phenacyl-succinic acid dimethyl ester
SpectraBase Compound ID 5YK2ZVjFz2K
InChI InChI=1S/C21H22O5/c1-25-20(23)17(13-15-9-5-3-6-10-15)18(21(24)26-2)14-19(22)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3
InChIKey BNKUCLLBOKQEFR-UHFFFAOYSA-N
Mol Weight 354.4 g/mol
Molecular Formula C21H22O5
Exact Mass 354.146724 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CFMymP13kat
Name 2-Benzyl-3-phenacyl-succinic acid dimethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 354.146723803 u
Formula C21H22O5
InChI InChI=1S/C21H22O5/c1-25-20(23)17(13-15-9-5-3-6-10-15)18(21(24)26-2)14-19(22)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3
InChIKey BNKUCLLBOKQEFR-UHFFFAOYSA-N
Molecular Weight 354.402 g/mol
SMILES C(C(C(=O)OC)CC=1C=CC=CC1)(CC(=O)C1=CC=CC=C1)C(=O)OC