SpectraBase Spectrum ID |
2vlyuQ2dmiN |
Name |
Diglycolic acid, 2-methylbutyl propyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
246.146723803 u |
Formula |
C12H22O5 |
InChI |
InChI=1S/C12H22O5/c1-4-6-16-11(13)8-15-9-12(14)17-7-10(3)5-2/h10H,4-9H2,1-3H3 |
InChIKey |
NVFGUDXOHMIZKD-UHFFFAOYSA-N |
Molecular Weight |
246.303 g/mol |
SMILES |
C(COCC(=O)OCCC)(=O)OCC(C)CC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945469 |