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3-{(Ethoxycarbonyl)methyl}-5,7-dimethylphthalide

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

3-{(Ethoxycarbonyl)methyl}-5,7-dimethylphthalide
SpectraBase Compound ID 3gpSrGtVtXv
InChI InChI=1S/C14H16O4/c1-4-17-12(15)7-11-10-6-8(2)5-9(3)13(10)14(16)18-11/h5-6,11H,4,7H2,1-3H3
InChIKey XJQLKANFVWSPBQ-UHFFFAOYSA-N
Mol Weight 248.28 g/mol
Molecular Formula C14H16O4
Exact Mass 248.104859 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID DrnJGgI3VrC
Name 3-{(Ethoxycarbonyl)methyl}-5,7-dimethylphthalide
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 248.104858991 u
Formula C14H16O4
InChI InChI=1S/C14H16O4/c1-4-17-12(15)7-11-10-6-8(2)5-9(3)13(10)14(16)18-11/h5-6,11H,4,7H2,1-3H3
InChIKey XJQLKANFVWSPBQ-UHFFFAOYSA-N
Molecular Weight 248.278 g/mol
SMILES C=1(C)C=C(C)C=C2C1C(OC2CC(=O)OCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.945861