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5-Phenylpent-4-ynoic acid - t-butyl ester

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

5-Phenylpent-4-ynoic acid - t-butyl ester
SpectraBase Compound ID jFkFEUzKZ1
InChI InChI=1S/C15H18O2/c1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,8,12H2,1-3H3
InChIKey RQJKHEWUZVEHAS-UHFFFAOYSA-N
Mol Weight 230.31 g/mol
Molecular Formula C15H18O2
Exact Mass 230.13068 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9cO9q2ei0QD
Name 5-Phenyl-pent-4-ynoic acid - T-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.130679818 u
Formula C15H18O2
InChI InChI=1S/C15H18O2/c1-15(2,3)17-14(16)12-8-7-11-13-9-5-4-6-10-13/h4-6,9-10H,8,12H2,1-3H3
InChIKey RQJKHEWUZVEHAS-UHFFFAOYSA-N
Molecular Weight 230.307 g/mol
SMILES C(#CCCC(OC(C)(C)C)=O)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.972449