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7-Keto-7-phenyl-hept-2-ynoic acid methyl ester

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

7-Keto-7-phenyl-hept-2-ynoic acid methyl ester
SpectraBase Compound ID 8VVm9aHuEYU
InChI InChI=1S/C14H14O3/c1-17-14(16)11-7-3-6-10-13(15)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6,10H2,1H3
InChIKey BFJKQCMXNVSVPR-UHFFFAOYSA-N
Mol Weight 230.26 g/mol
Molecular Formula C14H14O3
Exact Mass 230.094294 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6kckwoKSwg0
Name 7-Keto-7-phenyl-hept-2-ynoic acid methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.094294308 u
Formula C14H14O3
InChI InChI=1S/C14H14O3/c1-17-14(16)11-7-3-6-10-13(15)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6,10H2,1H3
InChIKey BFJKQCMXNVSVPR-UHFFFAOYSA-N
Molecular Weight 230.263 g/mol
SMILES C(=O)(CCCC#CC(OC)=O)C=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.844337