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Butanedioic acid, methyl phenylmethyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

Butanedioic acid, methyl phenylmethyl ester
SpectraBase Compound ID DitiiVCpPXk
InChI InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey MUXGHJRHNFYSBX-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C12H14O4
Exact Mass 222.089209 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HtSweBOsWcy
Name Butanedioic acid, methyl phenylmethyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.089208927 u
Formula C12H14O4
InChI InChI=1S/C12H14O4/c1-15-11(13)7-8-12(14)16-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey MUXGHJRHNFYSBX-UHFFFAOYSA-N
Molecular Weight 222.240 g/mol
SMILES C1=C(C=CC=C1)COC(=O)CCC(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.946623