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4'-Methylphenyl 3-chloro-3-methylbutanoate

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4'-Methylphenyl 3-chloro-3-methylbutanoate
SpectraBase Compound ID J2AJXxT5ppI
InChI InChI=1S/C12H15ClO2/c1-9-4-6-10(7-5-9)15-11(14)8-12(2,3)13/h4-7H,8H2,1-3H3
InChIKey SPIMMMNZRIGOHQ-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 6z14rvQHdjQ
Name 4'-Methylphenyl 3-chloro-3-methylbutanoate
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/c1-9-4-6-10(7-5-9)15-11(14)8-12(2,3)13/h4-7H,8H2,1-3H3
InChIKey SPIMMMNZRIGOHQ-UHFFFAOYSA-N
Molecular Weight 226.703 g/mol
SMILES C(CC(Cl)(C)C)(OC=1C=CC(=CC1)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.870621