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Benzoic acid, 3-(2-methylbutyl)oxy-, methyl ester

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Benzoic acid, 3-(2-methylbutyl)oxy-, methyl ester
SpectraBase Compound ID 72sJFGj2Hj4
InChI InChI=1S/C13H18O3/c1-4-10(2)9-16-12-7-5-6-11(8-12)13(14)15-3/h5-8,10H,4,9H2,1-3H3
InChIKey KJMWCSYJVYXIDV-UHFFFAOYSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Lk02bJlkirQ
Name Benzoic acid, 3-(2-methylbutyl)oxy-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.125594437 u
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-4-10(2)9-16-12-7-5-6-11(8-12)13(14)15-3/h5-8,10H,4,9H2,1-3H3
InChIKey KJMWCSYJVYXIDV-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C1=C(C=CC=C1C(OC)=O)OCC(CC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.967627