| SpectraBase Spectrum ID |
KARxXeDgdPN |
| Name |
9,12,15-Octadecatrienoic acid, 1-methylethyl ester, (Z,Z,Z)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
320.271530397 u |
| Formula |
C21H36O2 |
| InChI |
InChI=1S/C21H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20(2)3/h5-6,8-9,11-12,20H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11- |
| InChIKey |
SQOVKJOWVZUDDC-AGRJPVHOSA-N |
| Molecular Weight |
320.517 g/mol |
| SMILES |
C(CCCCCCC\C=C/C\C=C/C\C=C/CC)(=O)OC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.83292 |
