| SpectraBase Spectrum ID |
5qXl2xWYaDI |
| Name |
Phenylmethanediol dipropanoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
236.104858991 u |
| Formula |
C13H16O4 |
| InChI |
InChI=1S/C13H16O4/c1-3-11(14)16-13(17-12(15)4-2)10-8-6-5-7-9-10/h5-9,13H,3-4H2,1-2H3 |
| InChIKey |
CEWIGVBIBCIBPQ-UHFFFAOYSA-N |
| Molecular Weight |
236.267 g/mol |
| SMILES |
C1=C(C=CC=C1)C(OC(CC)=O)OC(=O)CC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.830869 |
