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3-Methyl-2-butenoic acid, dodec-9-ynyl ester

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

3-Methyl-2-butenoic acid, dodec-9-ynyl ester
SpectraBase Compound ID CsyKM0eAcWW
InChI InChI=1S/C17H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h15H,4,7-14H2,1-3H3
InChIKey NRWZIRCGQUDQHM-UHFFFAOYSA-N
Mol Weight 264.41 g/mol
Molecular Formula C17H28O2
Exact Mass 264.20893 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DL3BSmojYCG
Name 3-Methyl-2-butenoic 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 264.208930140 u
Formula C17H28O2
InChI InChI=1S/C17H28O2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18)15-16(2)3/h15H,4,7-14H2,1-3H3
InChIKey NRWZIRCGQUDQHM-UHFFFAOYSA-N
Molecular Weight 264.409 g/mol
SMILES C(CCCC#CCC)CCCCOC(=O)C=C(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.971452