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Sebacic acid, butyl hex-4-yn-3-yl ester

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

Sebacic acid, butyl hex-4-yn-3-yl ester
SpectraBase Compound ID CpQaAutrNLX
InChI InChI=1S/C20H34O4/c1-4-7-17-23-19(21)15-12-10-8-9-11-13-16-20(22)24-18(6-3)14-5-2/h18H,4,6-13,15-17H2,1-3H3
InChIKey SUKFQKDHPGSEJP-UHFFFAOYSA-N
Mol Weight 338.5 g/mol
Molecular Formula C20H34O4
Exact Mass 338.24571 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4vX367rMVIl
Name Sebacic acid, butyl hex-4-yn-3-yl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 338.245709571 u
Formula C20H34O4
InChI InChI=1S/C20H34O4/c1-4-7-17-23-19(21)15-12-10-8-9-11-13-16-20(22)24-18(6-3)14-5-2/h18H,4,6-13,15-17H2,1-3H3
InChIKey SUKFQKDHPGSEJP-UHFFFAOYSA-N
Molecular Weight 338.488 g/mol
SMILES C(OC(CCCCCCCCC(OCCCC)=O)=O)(C#CC)CC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.914826