For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

4-Ethylbenzoic acid, dodec-9-ynyl ester

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

4-Ethylbenzoic acid, dodec-9-ynyl ester
SpectraBase Compound ID 58wLmRrZN6t
InChI InChI=1S/C21H30O2/c1-3-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(4-2)15-17-20/h14-17H,3-4,7-13,18H2,1-2H3
InChIKey KAZMWHCOWVPOMU-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 6uVFG6TEXVX
Name 4-Ethylbenzoic 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/c1-3-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(4-2)15-17-20/h14-17H,3-4,7-13,18H2,1-2H3
InChIKey KAZMWHCOWVPOMU-UHFFFAOYSA-N
Molecular Weight 314.469 g/mol
SMILES C(OCCCCCCCCC#CCC)(=O)C1=CC=C(CC)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.913027