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3-Phenylpropionic acid, 4-methylpentyl ester

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3-Phenylpropionic acid, 4-methylpentyl ester
SpectraBase Compound ID 8BQiZ8BrjRY
InChI InChI=1S/C15H22O2/c1-13(2)7-6-12-17-15(16)11-10-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKey JTXVAKGSFKRROP-UHFFFAOYSA-N
Mol Weight 234.34 g/mol
Molecular Formula C15H22O2
Exact Mass 234.16198 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BNiOZImSYHF
Name 3-Phenylpropionic acid, 4-methylpentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.161979946 u
Formula C15H22O2
InChI InChI=1S/C15H22O2/c1-13(2)7-6-12-17-15(16)11-10-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
InChIKey JTXVAKGSFKRROP-UHFFFAOYSA-N
Molecular Weight 234.339 g/mol
SMILES C1=CC(CCC(OCCCC(C)C)=O)=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.872389