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Phthalic acid, heptyl hept-3-yl ester

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

Phthalic acid, heptyl hept-3-yl ester
SpectraBase Compound ID 6zva7kZVnIJ
InChI InChI=1S/C22H34O4/c1-4-7-9-10-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-8-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKey LQAQFECRFDVUAQ-UHFFFAOYSA-N
Mol Weight 362.5 g/mol
Molecular Formula C22H34O4
Exact Mass 362.24571 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID AGTRoObyPru
Name Phthalic acid, heptyl hept-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 362.245709571 u
Formula C22H34O4
InChI InChI=1S/C22H34O4/c1-4-7-9-10-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18(6-3)14-8-5-2/h11-12,15-16,18H,4-10,13-14,17H2,1-3H3
InChIKey LQAQFECRFDVUAQ-UHFFFAOYSA-N
Molecular Weight 362.510 g/mol
SMILES C1=CC=CC(=C1C(OC(CC)CCCC)=O)C(OCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.809934