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Methyl 3-methyl-4-(4-oxopentyl)benzoate

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

Methyl 3-methyl-4-(4-oxopentyl)benzoate
SpectraBase Compound ID GnPrPXU7ukD
InChI InChI=1S/C14H18O3/c1-10-9-13(14(16)17-3)8-7-12(10)6-4-5-11(2)15/h7-9H,4-6H2,1-3H3
InChIKey QJPHXPREFCKZNK-UHFFFAOYSA-N
Mol Weight 234.29 g/mol
Molecular Formula C14H18O3
Exact Mass 234.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID LgEObN2q9eP
Name Methyl 3-methyl-4-(4-oxopentyl)benzoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.125594437 u
Formula C14H18O3
InChI InChI=1S/C14H18O3/c1-10-9-13(14(16)17-3)8-7-12(10)6-4-5-11(2)15/h7-9H,4-6H2,1-3H3
InChIKey QJPHXPREFCKZNK-UHFFFAOYSA-N
Molecular Weight 234.295 g/mol
SMILES C(C=1C=C(C(=CC1)CCCC(C)=O)C)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.975906