| SpectraBase Spectrum ID |
8OSBqY07VI2 |
| Name |
Benzoic acid, 4-propyl-, undecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.255880333 u |
| Formula |
C21H34O2 |
| InChI |
InChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-11-12-18-23-21(22)20-16-14-19(13-4-2)15-17-20/h14-17H,3-13,18H2,1-2H3 |
| InChIKey |
OWAILHLNARPVBP-UHFFFAOYSA-N |
| Molecular Weight |
318.501 g/mol |
| SMILES |
C(OCCCCCCCCCCC)(=O)C1=CC=C(CCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.963492 |
