| SpectraBase Spectrum ID |
ANjfLBalDYs |
| Name |
3,4-Dimethylbenzoic acid isopentyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
220.146329882 u |
| Formula |
C14H20O2 |
| InChI |
InChI=1S/C14H20O2/c1-10(2)7-8-16-14(15)13-6-5-11(3)12(4)9-13/h5-6,9-10H,7-8H2,1-4H3 |
| InChIKey |
YWULHGKRNZCZPE-UHFFFAOYSA-N |
| Molecular Weight |
220.312 g/mol |
| SMILES |
C1(C(OCCC(C)C)=O)=CC(=C(C=C1)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.882422 |
