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Sebacic acid, heptyl 2-methyloct-5-yn-4-yl ester

View entire compound with spectra: 1 NMR

Sebacic acid, heptyl 2-methyloct-5-yn-4-yl ester
SpectraBase Compound ID 3wnaCVJ1sGN
InChI InChI=1S/C26H46O4/c1-5-7-9-14-17-21-29-25(27)19-15-12-10-11-13-16-20-26(28)30-24(18-8-6-2)22-23(3)4/h23-24H,5-7,9-17,19-22H2,1-4H3
InChIKey GLVPXUHDTOKNHL-UHFFFAOYSA-N
Mol Weight 422.7 g/mol
Molecular Formula C26H46O4
Exact Mass 422.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8xxtw4gl8oA
Name Sebacic acid, heptyl 2-methyloct-5-yn-4-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 422.339609957 u
Formula C26H46O4
InChI InChI=1S/C26H46O4/c1-5-7-9-14-17-21-29-25(27)19-15-12-10-11-13-16-20-26(28)30-24(18-8-6-2)22-23(3)4/h23-24H,5-7,9-17,19-22H2,1-4H3
InChIKey GLVPXUHDTOKNHL-UHFFFAOYSA-N
Molecular Weight 422.650 g/mol
SMILES C(CCC(OC(C#CCC)CC(C)C)=O)CCCCCC(OCCCCCCC)=O