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Phthalic acid, 1-tert-butoxyprop-2-yl pentyl ester

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

Phthalic acid, 1-tert-butoxyprop-2-yl pentyl ester
SpectraBase Compound ID 1W2MAamHHaB
InChI InChI=1S/C20H30O5/c1-6-7-10-13-23-18(21)16-11-8-9-12-17(16)19(22)25-15(2)14-24-20(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3
InChIKey VUSWZALBSQVHEO-UHFFFAOYSA-N
Mol Weight 350.46 g/mol
Molecular Formula C20H30O5
Exact Mass 350.209324 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IQq9bp92n65
Name Phthalic acid, 1-tert-butoxyprop-2-yl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 350.209324061 u
Formula C20H30O5
InChI InChI=1S/C20H30O5/c1-6-7-10-13-23-18(21)16-11-8-9-12-17(16)19(22)25-15(2)14-24-20(3,4)5/h8-9,11-12,15H,6-7,10,13-14H2,1-5H3
InChIKey VUSWZALBSQVHEO-UHFFFAOYSA-N
Molecular Weight 350.455 g/mol
SMILES C1=CC=CC(=C1C(OCCCCC)=O)C(OC(C)COC(C)(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.843449