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Phthalic acid, hex-2-yn-4-yl propyl ester

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

Phthalic acid, hex-2-yn-4-yl propyl ester
SpectraBase Compound ID Kl0wrg82oaB
InChI InChI=1S/C17H20O4/c1-4-9-13(6-3)21-17(19)15-11-8-7-10-14(15)16(18)20-12-5-2/h7-8,10-11,13H,5-6,12H2,1-3H3
InChIKey QCBUAEMWBXISFM-UHFFFAOYSA-N
Mol Weight 288.34 g/mol
Molecular Formula C17H20O4
Exact Mass 288.136159 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5Ajd4o7BjWU
Name Phthalic acid, hex-2-yn-4-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 288.136159120 u
Formula C17H20O4
InChI InChI=1S/C17H20O4/c1-4-9-13(6-3)21-17(19)15-11-8-7-10-14(15)16(18)20-12-5-2/h7-8,10-11,13H,5-6,12H2,1-3H3
InChIKey QCBUAEMWBXISFM-UHFFFAOYSA-N
SMILES C(C1=C(C=CC=C1)C(=O)OCCC)(OC(CC)C#CC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.909512