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Phenylacetic acid, 4-methylpentyl ester

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Phenylacetic acid, 4-methylpentyl ester
SpectraBase Compound ID GSzx5PZEez5
InChI InChI=1S/C14H20O2/c1-12(2)7-6-10-16-14(15)11-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKey HJLQKPNIXUAJKP-UHFFFAOYSA-N
Mol Weight 220.31 g/mol
Molecular Formula C14H20O2
Exact Mass 220.14633 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID L9T7IWKYa1c
Name Phenylacetic acid, 4-methylpentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 220.146329882 u
Formula C14H20O2
InChI InChI=1S/C14H20O2/c1-12(2)7-6-10-16-14(15)11-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKey HJLQKPNIXUAJKP-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C1=CC(CC(=O)OCCCC(C)C)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964484