| SpectraBase Spectrum ID |
64fQtXyio3x |
| Name |
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, monobenzoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.104858991 u |
| Formula |
C12H16O4 |
| InChI |
InChI=1S/C12H16O4/c1-12(7-13,8-14)9-16-11(15)10-5-3-2-4-6-10/h2-6,13-14H,7-9H2,1H3 |
| InChIKey |
VSBHZCGIAPYHNH-UHFFFAOYSA-N |
| Molecular Weight |
224.256 g/mol |
| SMILES |
C1=CC(C(OCC(CO)(CO)C)=O)=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.858301 |
