| SpectraBase Spectrum ID |
1zrSc81PlHV |
| Name |
Pimelic acid, 4-methoxybenzyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
322.178023932 u |
| Formula |
C18H26O5 |
| InChI |
InChI=1S/C18H26O5/c1-3-13-22-17(19)7-5-4-6-8-18(20)23-14-15-9-11-16(21-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3 |
| InChIKey |
ITUFAQYRXJONCB-UHFFFAOYSA-N |
| Molecular Weight |
322.401 g/mol |
| SMILES |
C(OCC1=CC=C(C=C1)OC)(=O)CCCCCC(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.831958 |
