| SpectraBase Spectrum ID |
1jMj80JYj2X |
| Name |
(E)-3-Heptyl-3-dodecenoic acid ethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
324.302830526 u |
| Formula |
C21H40O2 |
| InChI |
InChI=1S/C21H40O2/c1-4-7-9-11-12-14-16-18-20(19-21(22)23-6-3)17-15-13-10-8-5-2/h18H,4-17,19H2,1-3H3/b20-18+ |
| InChIKey |
PCSBILPVGQJKOK-CZIZESTLSA-N |
| Molecular Weight |
324.549 g/mol |
| SMILES |
C(=O)(C\C(=C\CCCCCCCC)CCCCCCC)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.958094 |
