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Sebacic acid, 3-phenylpropyl propyl ester

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

Sebacic acid, 3-phenylpropyl propyl ester
SpectraBase Compound ID 4hi30ydWeGU
InChI InChI=1S/C22H34O4/c1-2-18-25-21(23)16-10-5-3-4-6-11-17-22(24)26-19-12-15-20-13-8-7-9-14-20/h7-9,13-14H,2-6,10-12,15-19H2,1H3
InChIKey RPJHVXNPQAWAFW-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 Ct3MbXawvzf
Name Sebacic acid, 3-phenylpropyl propyl 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/c1-2-18-25-21(23)16-10-5-3-4-6-11-17-22(24)26-19-12-15-20-13-8-7-9-14-20/h7-9,13-14H,2-6,10-12,15-19H2,1H3
InChIKey RPJHVXNPQAWAFW-UHFFFAOYSA-N
Molecular Weight 362.510 g/mol
SMILES C(CCCCCCC(OCCCC1=CC=CC=C1)=O)CC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.970012