| SpectraBase Spectrum ID |
H7AECATUs6i |
| Name |
cis, cis, cis-9, 12, 15-Octadecatrienoic acid, 4,4-dimethyloxazoline (dmox) derivative |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
331.287514814 u |
| Formula |
C22H37NO |
| InChI |
InChI=1S/C22H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-22(2,3)20-24-21/h5-6,8-9,11-12H,4,7,10,13-20H2,1-3H3/b6-5-,9-8-,12-11- |
| InChIKey |
HOXFPHDQNBUELG-AGRJPVHOSA-N |
| Molecular Weight |
331.544 g/mol |
| SMILES |
C(CCCCC\C=C/C\C=C/C\C=C/CC)CC1=NC(C)(C)CO1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.861717 |
