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4-Chlorobenzoic acid, 3-methylbutyl ester

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4-Chlorobenzoic acid, 3-methylbutyl ester
SpectraBase Compound ID 7V2tJlJ2Dyf
InChI InChI=1S/C12H15ClO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKey YBRVJNBUZZRJDV-UHFFFAOYSA-N
Mol Weight 226.7 g/mol
Molecular Formula C12H15ClO2
Exact Mass 226.076057 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 97ZmN875Z2S
Name 4-Chlorobenzoic acid, 3-methylbutyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.076057421 u
Formula C12H15ClO2
InChI InChI=1S/C12H15ClO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3
InChIKey YBRVJNBUZZRJDV-UHFFFAOYSA-N
Molecular Weight 226.703 g/mol
SMILES C1=C(C=CC(=C1)C(OCCC(C)C)=O)Cl
Spectrum/Structure Validation Score (Vapor Phase IR) 0.864069