| SpectraBase Spectrum ID |
1PLa9Qu1qiu |
| Name |
1,3-Benzenedicarboxylic acid, 5-acetyl-2-methyl-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
250.084123546 u |
| Formula |
C13H14O5 |
| InChI |
InChI=1S/C13H14O5/c1-7-10(12(15)17-3)5-9(8(2)14)6-11(7)13(16)18-4/h5-6H,1-4H3 |
| InChIKey |
LKVPOCUXTLDWGD-UHFFFAOYSA-N |
| Molecular Weight |
250.250 g/mol |
| SMILES |
C=1(C(=C(C(=O)OC)C=C(C1)C(=O)C)C)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.879372 |
