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Phenylacetic acid, 2-methyloct-5-yn-4-yl ester

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

Phenylacetic acid, 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID J1PShx0U2Ew
InChI InChI=1S/C17H22O2/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3
InChIKey OPDLFTTWEXFJKN-UHFFFAOYSA-N
Mol Weight 258.36 g/mol
Molecular Formula C17H22O2
Exact Mass 258.16198 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID GyrwqLhM6X0
Name Phenylacetic acid, 2-methyloct-5-yn-4-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 258.161979946 u
Formula C17H22O2
InChI InChI=1S/C17H22O2/c1-4-5-11-16(12-14(2)3)19-17(18)13-15-9-7-6-8-10-15/h6-10,14,16H,4,12-13H2,1-3H3
InChIKey OPDLFTTWEXFJKN-UHFFFAOYSA-N
Molecular Weight 258.361 g/mol
SMILES C(=O)(OC(C#CCC)CC(C)C)CC1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.855487