| SpectraBase Spectrum ID |
GxPETdAP9zu |
| Name |
Isovanillic acid, o-(ethoxycarbonyl)-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
254.079038165 u |
| Formula |
C12H14O6 |
| InChI |
InChI=1S/C12H14O6/c1-4-17-12(14)18-10-7-8(11(13)16-3)5-6-9(10)15-2/h5-7H,4H2,1-3H3 |
| InChIKey |
MIKOBXNCXUMPKW-UHFFFAOYSA-N |
| Molecular Weight |
254.238 g/mol |
| SMILES |
C(C1=CC=C(C(=C1)OC(OCC)=O)OC)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.936582 |
