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Octanoic acid, dodec-9-ynyl ester

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Octanoic acid, dodec-9-ynyl ester
SpectraBase Compound ID zE7hkbHVNB
InChI InChI=1S/C20H36O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-4,6,8-19H2,1-2H3
InChIKey BUWXVKNOPMULJR-UHFFFAOYSA-N
Mol Weight 308.5 g/mol
Molecular Formula C20H36O2
Exact Mass 308.27153 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4rm2eKp2yfK
Name Octanoic acid, dodec-9-ynyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 308.271530397 u
Formula C20H36O2
InChI InChI=1S/C20H36O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-4,6,8-19H2,1-2H3
InChIKey BUWXVKNOPMULJR-UHFFFAOYSA-N
Molecular Weight 308.506 g/mol
SMILES C(CCCC#CCC)CCCCOC(CCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.92943