| SpectraBase Spectrum ID |
9MI9z7a3rpM |
| Name |
Heptadecanoic acid, isobutyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
326.318480590 u |
| Formula |
C21H42O2 |
| InChI |
InChI=1S/C21H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)23-19-20(2)3/h20H,4-19H2,1-3H3 |
| InChIKey |
AHJVCLSWNOYFEP-UHFFFAOYSA-N |
| Molecular Weight |
326.565 g/mol |
| SMILES |
C(CCC(OCC(C)C)=O)CCCCCCCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.943395 |
