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Phenylacetic acid, dodec-9-ynyl ester

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

Phenylacetic acid, dodec-9-ynyl ester
SpectraBase Compound ID KifUhruaDYh
InChI InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3
InChIKey RNQMVXLHPFCXCY-UHFFFAOYSA-N
Mol Weight 300.44 g/mol
Molecular Formula C20H28O2
Exact Mass 300.20893 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID N6iCaJ0R7t
Name Phenylacetic 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 300.208930140 u
Formula C20H28O2
InChI InChI=1S/C20H28O2/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21)18-19-15-12-11-13-16-19/h11-13,15-16H,2,5-10,14,17-18H2,1H3
InChIKey RNQMVXLHPFCXCY-UHFFFAOYSA-N
SMILES C(CCCC#CCC)CCCCOC(CC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.977416