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1,3-Benzodioxole-5-propanoic acid, ethyl ester

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1,3-Benzodioxole-5-propanoic acid, ethyl ester
SpectraBase Compound ID 2xy1so2Scd7
InChI InChI=1S/C12H14O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3
InChIKey SHFDGDJEJOHKSV-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 F3lR2rPLlHx
Name 1,3-Benzodioxole-5-propanoic acid, ethyl 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/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3,5,7H,2,4,6,8H2,1H3
InChIKey SHFDGDJEJOHKSV-UHFFFAOYSA-N
Molecular Weight 222.240 g/mol
SMILES C1=CC(CCC(OCC)=O)=CC2=C1OCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.962415