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1,2-Cyclohexanedicarboxylic acid, isobutyl methyl ester
SpectraBase Compound ID 4l2g8kKwrGM
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
Mol Weight 242.31 g/mol
Molecular Formula C13H22O4
Exact Mass 242.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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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