| SpectraBase Spectrum ID |
4jm6FPnYOkf |
| Name |
Valeric acid, 4-chloro-2-methylphenyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.076057421 u |
| Formula |
C12H15ClO2 |
| InChI |
InChI=1S/C12H15ClO2/c1-3-4-5-12(14)15-11-7-6-10(13)8-9(11)2/h6-8H,3-5H2,1-2H3 |
| InChIKey |
WUZUMLKLBCYSMB-UHFFFAOYSA-N |
| Molecular Weight |
226.703 g/mol |
| SMILES |
C(CCCC)(=O)OC1=CC=C(C=C1C)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.947398 |
