| SpectraBase Spectrum ID |
E6mF7WX33lD |
| Name |
Pentanoic acid, 4-hexadecyl 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/c1-4-7-9-10-11-12-13-14-15-16-18-20(17-6-3)23-21(22)19-8-5-2/h20H,4-19H2,1-3H3 |
| InChIKey |
MBLPTPGZVZSMHU-UHFFFAOYSA-N |
| Molecular Weight |
326.565 g/mol |
| SMILES |
C(CCCCCCCC)CCCC(CCC)OC(=O)CCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.944138 |
