| SpectraBase Spectrum ID |
KtdC7SNtUXu |
| Name |
Benzoic acid, 4-propyl-, heptadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
402.349780719 u |
| Formula |
C27H46O2 |
| InChI |
InChI=1S/C27H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-29-27(28)26-22-20-25(19-4-2)21-23-26/h20-23H,3-19,24H2,1-2H3 |
| InChIKey |
WEZMNDKWQCKIDU-UHFFFAOYSA-N |
| Molecular Weight |
402.663 g/mol |
| SMILES |
C(OCCCCCCCCCCCCCCCCC)(=O)C1=CC=C(CCC)C=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.913329 |
