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Sebacic acid, octyl tridec-2-ynyl ester

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

Sebacic acid, octyl tridec-2-ynyl ester
SpectraBase Compound ID 6QP2ROBwNZT
InChI InChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-14-17-21-25-29-35-31(33)27-23-19-16-15-18-22-26-30(32)34-28-24-20-10-8-6-4-2/h3-20,22-24,26-29H2,1-2H3
InChIKey YIOHISSJXZJVGC-UHFFFAOYSA-N
Mol Weight 492.8 g/mol
Molecular Formula C31H56O4
Exact Mass 492.41786 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L0b6wqOieUv
Name Sebacic acid, octyl tridec-2-ynyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 492.417860279 u
Formula C31H56O4
InChI InChI=1S/C31H56O4/c1-3-5-7-9-11-12-13-14-17-21-25-29-35-31(33)27-23-19-16-15-18-22-26-30(32)34-28-24-20-10-8-6-4-2/h3-20,22-24,26-29H2,1-2H3
InChIKey YIOHISSJXZJVGC-UHFFFAOYSA-N
Molecular Weight 492.785 g/mol
SMILES C(CCC#CCOC(CCCCCCCCC(OCCCCCCCC)=O)=O)CCCCCCC