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Sebacic acid, non-5-yn-3-yl propyl ester

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

Sebacic acid, non-5-yn-3-yl propyl ester
SpectraBase Compound ID LoKODuvO8u3
InChI InChI=1S/C22H38O4/c1-4-7-8-13-16-20(6-3)26-22(24)18-15-12-10-9-11-14-17-21(23)25-19-5-2/h20H,4-7,9-12,14-19H2,1-3H3
InChIKey PBFNVONPTFXNMQ-UHFFFAOYSA-N
Mol Weight 366.5 g/mol
Molecular Formula C22H38O4
Exact Mass 366.27701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6qVV1JcfROh
Name Sebacic acid, non-5-yn-3-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 366.277009700 u
Formula C22H38O4
InChI InChI=1S/C22H38O4/c1-4-7-8-13-16-20(6-3)26-22(24)18-15-12-10-9-11-14-17-21(23)25-19-5-2/h20H,4-7,9-12,14-19H2,1-3H3
InChIKey PBFNVONPTFXNMQ-UHFFFAOYSA-N
Molecular Weight 366.542 g/mol
SMILES C(CCCCC(OC(CC)CC#CCCC)=O)CCCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95483