SpectraBase Spectrum ID |
5UPvNj1DTaY |
Name |
1,2-Cyclohexanedicarboxylic acid, isobutyl methyl ester |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
242.151809184 u |
Formula |
C13H22O4 |
InChI |
InChI=1S/C13H22O4/c1-9(2)8-17-13(15)11-7-5-4-6-10(11)12(14)16-3/h9-11H,4-8H2,1-3H3 |
InChIKey |
BTHYGKGSTPCTCD-UHFFFAOYSA-N |
Molecular Weight |
242.315 g/mol |
SMILES |
C1(CCCCC1C(OCC(C)C)=O)C(=O)OC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.80805 |