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4-Chlorobenzoic acid, 3-methylbut-2-enyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

4-Chlorobenzoic acid, 3-methylbut-2-enyl ester
SpectraBase Compound ID F3GNgDucCN5
InChI InChI=1S/C12H13ClO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3
InChIKey SLMPDOANKJZGFW-UHFFFAOYSA-N
Mol Weight 224.69 g/mol
Molecular Formula C12H13ClO2
Exact Mass 224.060407 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8Kvr5POgT14
Name 4-Chlorobenzoic acid, 3-methylbut-2-enyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.060407357 u
Formula C12H13ClO2
InChI InChI=1S/C12H13ClO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3
InChIKey SLMPDOANKJZGFW-UHFFFAOYSA-N
Molecular Weight 224.687 g/mol
SMILES C1=C(C=CC(=C1)C(OCC=C(C)C)=O)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.919955