| SpectraBase Spectrum ID |
JPQPeLSoLDH |
| Name |
Benzoic acid 2-(4-chloro-phenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
370.097186788 u |
| Formula |
C21H19ClO4 |
| InChI |
InChI=1S/C21H19ClO4/c1-13-17(25-20(24)15-7-5-4-6-8-15)21(2,3)18(26-19(13)23)14-9-11-16(22)12-10-14/h4-12,18H,1-3H3 |
| InChIKey |
ZMAXBBYQEMBHRA-UHFFFAOYSA-N |
| Molecular Weight |
370.832 g/mol |
| SMILES |
C1(=C(C(=O)OC(C1(C)C)C1=CC=C(C=C1)Cl)C)OC(=O)C1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956541 |
