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3-Phenylpropionic acid, hex-4-yn-3-yl ester

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

3-Phenylpropionic acid, hex-4-yn-3-yl ester
SpectraBase Compound ID 4ut32cAFVZK
InChI InChI=1S/C15H18O2/c1-3-8-14(4-2)17-15(16)12-11-13-9-6-5-7-10-13/h5-7,9-10,14H,4,11-12H2,1-2H3
InChIKey RLHCYVPRHPXILZ-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 K7ErFrKmCwO
Name 3-Phenylpropionic acid, hex-4-yn-3-yl 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/c1-3-8-14(4-2)17-15(16)12-11-13-9-6-5-7-10-13/h5-7,9-10,14H,4,11-12H2,1-2H3
InChIKey RLHCYVPRHPXILZ-UHFFFAOYSA-N
Molecular Weight 230.307 g/mol
SMILES C1=CC=CC(=C1)CCC(OC(CC)C#CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.877511