| SpectraBase Spectrum ID |
7dr6U2by1rh |
| Name |
4-Chlorobenzoic acid, 2-methylpentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
240.091707485 u |
| Formula |
C13H17ClO2 |
| InChI |
InChI=1S/C13H17ClO2/c1-3-4-10(2)9-16-13(15)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3 |
| InChIKey |
VBWQVDIFHIRPBD-UHFFFAOYSA-N |
| Molecular Weight |
240.730 g/mol |
| SMILES |
C1=CC(=CC=C1C(=O)OCC(CCC)C)Cl |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.941679 |
