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Sebacic acid, 2-isopropylphenyl propyl ester

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

Sebacic acid, 2-isopropylphenyl propyl ester
SpectraBase Compound ID 8I92g70wmJd
InChI InChI=1S/C22H34O4/c1-4-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-11-13-19(20)18(2)3/h11-14,18H,4-10,15-17H2,1-3H3
InChIKey GNDSSGNMPNROIQ-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 FJ7MKv35Hmn
Name Sebacic acid, 2-isopropylphenyl 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/c1-4-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-11-13-19(20)18(2)3/h11-14,18H,4-10,15-17H2,1-3H3
InChIKey GNDSSGNMPNROIQ-UHFFFAOYSA-N
Molecular Weight 362.510 g/mol
SMILES C(CCCCCCCC(OC=1C(C(C)C)=CC=CC1)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.81305