| SpectraBase Spectrum ID |
8ym24kWr32x |
| Name |
Phenylacetic acid, 4-chloro-, octadecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
422.295158323 u |
| Formula |
C26H43ClO2 |
| InChI |
InChI=1S/C26H43ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26(28)23-24-18-20-25(27)21-19-24/h18-21H,2-17,22-23H2,1H3 |
| InChIKey |
CZWSKGFJHDLBEQ-UHFFFAOYSA-N |
| Molecular Weight |
423.081 g/mol |
| SMILES |
C(OCCCCCCCCCCCCCCCCCC)(CC1=CC=C(C=C1)Cl)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.935739 |
