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Phthalic acid, non-5-yn-3-yl propyl ester

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

Phthalic acid, non-5-yn-3-yl propyl ester
SpectraBase Compound ID GG0eH8CJoSv
InChI InChI=1S/C20H26O4/c1-4-7-8-9-12-16(6-3)24-20(22)18-14-11-10-13-17(18)19(21)23-15-5-2/h10-11,13-14,16H,4-7,12,15H2,1-3H3
InChIKey XOGPJHZPQRCASK-UHFFFAOYSA-N
Mol Weight 330.42 g/mol
Molecular Formula C20H26O4
Exact Mass 330.183109 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BhGZC4H0TdK
Name Phthalic acid, non-5-yn-3-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 330.183109313 u
Formula C20H26O4
InChI InChI=1S/C20H26O4/c1-4-7-8-9-12-16(6-3)24-20(22)18-14-11-10-13-17(18)19(21)23-15-5-2/h10-11,13-14,16H,4-7,12,15H2,1-3H3
InChIKey XOGPJHZPQRCASK-UHFFFAOYSA-N
Molecular Weight 330.424 g/mol
SMILES C(C1=CC=CC=C1C(OC(CC)CC#CCCC)=O)(=O)OCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.933128