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3-Methyl-1,4-benzodioxan-2-carboxylic acid, ethyl ester

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 1 MS (GC)

3-Methyl-1,4-benzodioxan-2-carboxylic acid, ethyl ester
SpectraBase Compound ID A2HtqgxyPpQ
InChI InChI=1S/C12H14O4/c1-3-14-12(13)11-8(2)15-9-6-4-5-7-10(9)16-11/h4-8,11H,3H2,1-2H3
InChIKey JTBHBFGHWBSLFU-UHFFFAOYSA-N
Mol Weight 222.24 g/mol
Molecular Formula C12H14O4
Exact Mass 222.089209 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID B75AeqldsRC
Name 3-Methyl-1,4-benzodioxan-2-carboxylic 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/c1-3-14-12(13)11-8(2)15-9-6-4-5-7-10(9)16-11/h4-8,11H,3H2,1-2H3
InChIKey JTBHBFGHWBSLFU-UHFFFAOYSA-N
Molecular Weight 222.240 g/mol
SMILES CCOC(C1C(OC2=C(C=CC=C2)O1)C)=O
Spectrum/Structure Validation Score (Raman) 0.733983