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5-Phenylvaleric acid, dodecyl ester

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5-Phenylvaleric acid, dodecyl ester
SpectraBase Compound ID LYs1EhkbxGK
InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-16-21-25-23(24)20-15-14-19-22-17-12-11-13-18-22/h11-13,17-18H,2-10,14-16,19-21H2,1H3
InChIKey NRHRKMCJNMJMMM-UHFFFAOYSA-N
Mol Weight 346.6 g/mol
Molecular Formula C23H38O2
Exact Mass 346.28718 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4ZtOWCHHHBA
Name 5-Phenylvaleric acid, dodecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 346.287180462 u
Formula C23H38O2
InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-16-21-25-23(24)20-15-14-19-22-17-12-11-13-18-22/h11-13,17-18H,2-10,14-16,19-21H2,1H3
InChIKey NRHRKMCJNMJMMM-UHFFFAOYSA-N
Molecular Weight 346.555 g/mol
SMILES C(CCC(OCCCCCCCCCCCC)=O)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.966014