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Benzenepentanoic acid, alpha-acetyl-, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 Raman

Benzenepentanoic acid, alpha-acetyl-, methyl ester
SpectraBase Compound ID A9A0kBQjYeV
InChI InChI=1S/C14H18O3/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3
InChIKey QRCVGJJZFCVIEJ-UHFFFAOYSA-N
Mol Weight 234.29 g/mol
Molecular Formula C14H18O3
Exact Mass 234.125594 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID BheaedfOYJK
Name Benzenepentanoic acid, alpha-acetyl-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 234.125594437 u
Formula C14H18O3
InChI InChI=1S/C14H18O3/c1-11(15)13(14(16)17-2)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3
InChIKey QRCVGJJZFCVIEJ-UHFFFAOYSA-N
Molecular Weight 234.295 g/mol
SMILES C1=C(C=CC=C1)CCCC(C(C)=O)C(OC)=O
Spectrum/Structure Validation Score (Raman) 0.973257