| SpectraBase Spectrum ID |
IYUP80vg4vn |
| Name |
Benzenepropanoic acid, octadecyl 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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-29-27(28)24-23-26-21-18-17-19-22-26/h17-19,21-22H,2-16,20,23-25H2,1H3 |
| InChIKey |
GXYBXMMQTFXLPW-UHFFFAOYSA-N |
| Molecular Weight |
402.663 g/mol |
| SMILES |
C1=CC(CCC(OCCCCCCCCCCCCCCCCCC)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959544 |
