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Carbonic acid, 3,4-dimethylphenyl isobutyl ester

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Carbonic acid, 3,4-dimethylphenyl isobutyl ester
SpectraBase Compound ID Gyao1rCaZyr
InChI InChI=1S/C13H18O3/c1-9(2)8-15-13(14)16-12-6-5-10(3)11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKey MCKQIWJDIXAXKM-UHFFFAOYSA-N
Mol Weight 222.28 g/mol
Molecular Formula C13H18O3
Exact Mass 222.125594 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4LmvnctTecC
Name Carbonic acid, 3,4-dimethylphenyl isobutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 222.125594437 u
Formula C13H18O3
InChI InChI=1S/C13H18O3/c1-9(2)8-15-13(14)16-12-6-5-10(3)11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKey MCKQIWJDIXAXKM-UHFFFAOYSA-N
Molecular Weight 222.284 g/mol
SMILES CC1=CC=C(OC(OCC(C)C)=O)C=C1C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.95329