| SpectraBase Spectrum ID |
AVYPAmEsQTz |
| Name |
Sebacic acid, propyl tridec-2-ynyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.339609957 u |
| Formula |
C26H46O4 |
| InChI |
InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-14-17-20-24-30-26(28)22-19-16-13-12-15-18-21-25(27)29-23-4-2/h3-16,18-19,21-24H2,1-2H3 |
| InChIKey |
CVVALNNFBXPSNZ-UHFFFAOYSA-N |
| Molecular Weight |
422.650 g/mol |
| SMILES |
C(CCC#CCOC(CCCCCCCCC(OCCC)=O)=O)CCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963858 |
