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3-Phenylpropanoic acid, dodec-9-ynyl ester

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

3-Phenylpropanoic acid, dodec-9-ynyl ester
SpectraBase Compound ID BjPa3hhlhpb
InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2,5-10,14,17-19H2,1H3
InChIKey KGLZFQQODMQCQK-UHFFFAOYSA-N
Mol Weight 314.47 g/mol
Molecular Formula C21H30O2
Exact Mass 314.22458 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8GyZL5EowHZ
Name 3-Phenylpropanoic acid, dodec-9-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.224580204 u
Formula C21H30O2
InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-14-19-23-21(22)18-17-20-15-12-11-13-16-20/h11-13,15-16H,2,5-10,14,17-19H2,1H3
InChIKey KGLZFQQODMQCQK-UHFFFAOYSA-N
Molecular Weight 314.469 g/mol
SMILES C(CCCC#CCC)CCCCOC(CCC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.973932