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Phthalic acid, heptyl 4-octyl ester

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

Phthalic acid, heptyl 4-octyl ester
SpectraBase Compound ID 4sIFvq7nDvG
InChI InChI=1S/C23H36O4/c1-4-7-9-10-13-18-26-22(24)20-16-11-12-17-21(20)23(25)27-19(14-6-3)15-8-5-2/h11-12,16-17,19H,4-10,13-15,18H2,1-3H3
InChIKey BJSJMWSZNIKVQS-UHFFFAOYSA-N
Mol Weight 376.5 g/mol
Molecular Formula C23H36O4
Exact Mass 376.26136 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CCyYAGGnpvk
Name Phthalic acid, heptyl 4-octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 376.261359635 u
Formula C23H36O4
InChI InChI=1S/C23H36O4/c1-4-7-9-10-13-18-26-22(24)20-16-11-12-17-21(20)23(25)27-19(14-6-3)15-8-5-2/h11-12,16-17,19H,4-10,13-15,18H2,1-3H3
InChIKey BJSJMWSZNIKVQS-UHFFFAOYSA-N
Molecular Weight 376.537 g/mol
SMILES CCCCCCCOC(C1=C(C(OC(CCCC)CCC)=O)C=CC=C1)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.865204