| SpectraBase Spectrum ID |
IbdINfIniAc |
| Name |
Sebacic acid, isobutyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
436.355260022 u |
| Formula |
C27H48O4 |
| InChI |
InChI=1S/C27H48O4/c1-4-5-6-7-8-9-10-11-14-17-20-23-30-26(28)21-18-15-12-13-16-19-22-27(29)31-24-25(2)3/h25H,4-16,18-19,21-24H2,1-3H3 |
| InChIKey |
LDZBBSBCWVTOMF-UHFFFAOYSA-N |
| Molecular Weight |
436.677 g/mol |
| SMILES |
C(CCC#CCOC(CCCCCCCCC(OCC(C)C)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.965286 |
