| SpectraBase Spectrum ID |
I2mHZhq25Sj |
| Name |
Sebacic acid, octyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| 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 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.824785 |
