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2,2-Dimethyl-5-phenylpent-4-ynoic acid-1-(4-chlorophenyl)ethyl ester

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

2,2-Dimethyl-5-phenylpent-4-ynoic acid-1-(4-chlorophenyl)ethyl ester
SpectraBase Compound ID 54GQ8gO1pJ2
InChI InChI=1S/C21H21ClO2/c1-16(18-11-13-19(22)14-12-18)24-20(23)21(2,3)15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,15H2,1-3H3
InChIKey PJJRIJNBUMHIKM-UHFFFAOYSA-N
Mol Weight 340.85 g/mol
Molecular Formula C21H21ClO2
Exact Mass 340.123008 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3u9vuIdjmHH
Name 2,2-Dimethyl-5-phenylpent-4-ynoic acid-1-(4-chlorophenyl)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 340.123007614 u
Formula C21H21ClO2
InChI InChI=1S/C21H21ClO2/c1-16(18-11-13-19(22)14-12-18)24-20(23)21(2,3)15-7-10-17-8-5-4-6-9-17/h4-6,8-9,11-14,16H,15H2,1-3H3
InChIKey PJJRIJNBUMHIKM-UHFFFAOYSA-N
Molecular Weight 340.850 g/mol
SMILES C(C(OC(C1=CC=C(C=C1)Cl)C)=O)(C)(CC#CC1=CC=CC=C1)C