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Sebacic acid, isohexyl 3-phenylpropyl ester

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

Sebacic acid, isohexyl 3-phenylpropyl ester
SpectraBase Compound ID DnplgefTEml
InChI InChI=1S/C25H40O4/c1-22(2)14-12-20-28-24(26)18-10-5-3-4-6-11-19-25(27)29-21-13-17-23-15-8-7-9-16-23/h7-9,15-16,22H,3-6,10-14,17-21H2,1-2H3
InChIKey JPUQHBNBJJJZGU-UHFFFAOYSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8FZHVh5lNIV
Name Sebacic acid, isohexyl 3-phenylpropyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-22(2)14-12-20-28-24(26)18-10-5-3-4-6-11-19-25(27)29-21-13-17-23-15-8-7-9-16-23/h7-9,15-16,22H,3-6,10-14,17-21H2,1-2H3
InChIKey JPUQHBNBJJJZGU-UHFFFAOYSA-N
Molecular Weight 404.591 g/mol
SMILES C(CCCCCCC(OCCCC1=CC=CC=C1)=O)CC(OCCCC(C)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.906054