| SpectraBase Spectrum ID |
7NTvfVAr0d7 |
| Name |
Hexanoic acid, 3,5,5-trimethyl-, tridec-2-yn-1-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
336.302830526 u |
| Formula |
C22H40O2 |
| InChI |
InChI=1S/C22H40O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-24-21(23)18-20(2)19-22(3,4)5/h20H,6-14,17-19H2,1-5H3 |
| InChIKey |
OYXBAGBKRSEBOW-UHFFFAOYSA-N |
| Molecular Weight |
336.560 g/mol |
| SMILES |
C(CC(OCC#CCCCCCCCCCC)=O)(CC(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.863829 |
