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Sebacic acid, 4-cyanophenyl propyl ester

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

Sebacic acid, 4-cyanophenyl propyl ester
SpectraBase Compound ID JZc9awJQbsV
InChI InChI=1S/C20H27NO4/c1-2-15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(16-21)12-14-18/h11-14H,2-10,15H2,1H3
InChIKey DBPHHYFCLLFMEG-UHFFFAOYSA-N
Mol Weight 345.44 g/mol
Molecular Formula C20H27NO4
Exact Mass 345.194008 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3jLMm169Q8F
Name Sebacic acid, 4-cyanophenyl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 345.194008349 u
Formula C20H27NO4
InChI InChI=1S/C20H27NO4/c1-2-15-24-19(22)9-7-5-3-4-6-8-10-20(23)25-18-13-11-17(16-21)12-14-18/h11-14H,2-10,15H2,1H3
InChIKey DBPHHYFCLLFMEG-UHFFFAOYSA-N
Molecular Weight 345.439 g/mol
SMILES C(CCCCC(OC1=CC=C(C#N)C=C1)=O)CCCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.840878