For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Benzoic acid, 3-methoxy-, 2-methylbutyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Benzoic acid, 3-methoxy-, 2-methylbutyl ester
SpectraBase Compound ID 50buEgrB5I7
InChI InChI=1S/C13H18O3/c1-4-10(2)9-16-13(14)11-6-5-7-12(8-11)15-3/h5-8,10H,4,9H2,1-3H3
InChIKey JFKPKZDZGBYCDI-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID JCBtEg9UXhb
Name Benzoic acid, 3-methoxy-, 2-methylbutyl 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)9-16-13(14)11-6-5-7-12(8-11)15-3/h5-8,10H,4,9H2,1-3H3
InChIKey JFKPKZDZGBYCDI-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES C1=C(C=CC=C1C(OCC(CC)C)=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.924988