| SpectraBase Spectrum ID |
LaBvCeE8BIF |
| Name |
Benzoic acid, 3-propyloxy-, propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
222.125594437 u |
| Formula |
C13H18O3 |
| InChI |
InChI=1S/C13H18O3/c1-3-8-15-12-7-5-6-11(10-12)13(14)16-9-4-2/h5-7,10H,3-4,8-9H2,1-2H3 |
| InChIKey |
SXQYCRYTLYTBBS-UHFFFAOYSA-N |
| Molecular Weight |
222.284 g/mol |
| SMILES |
C1=C(C=CC=C1C(OCCC)=O)OCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.937647 |
