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Heptanoic acid (phenylmethyl) ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 6 MS (GC)

Heptanoic acid (phenylmethyl) ester
SpectraBase Compound ID 4cEuxSSMgqY
InChI InChI=1S/C14H20O2/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKey UEDDAJQIHUEZCJ-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 4cHtIYv7qzi
Name Heptanoic acid, phenylmethyl 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/c1-2-3-4-8-11-14(15)16-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChIKey UEDDAJQIHUEZCJ-UHFFFAOYSA-N
Molecular Weight 220.312 g/mol
SMILES C1(=CC=CC=C1)COC(=O)CCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.91316