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Coumarin-3-carboxylic acid, allyl ester

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

Coumarin-3-carboxylic acid, allyl ester
SpectraBase Compound ID IRNBOxmxL2t
InChI InChI=1S/C13H10O4/c1-2-7-16-12(14)10-8-9-5-3-4-6-11(9)17-13(10)15/h2-6,8H,1,7H2
InChIKey VFLDNJKSHCUDFU-UHFFFAOYSA-N
Mol Weight 230.22 g/mol
Molecular Formula C13H10O4
Exact Mass 230.057909 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BwfYgoixQVT
Name Coumarin-3-carboxylic acid, allyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 230.057908798 u
Formula C13H10O4
InChI InChI=1S/C13H10O4/c1-2-7-16-12(14)10-8-9-5-3-4-6-11(9)17-13(10)15/h2-6,8H,1,7H2
InChIKey VFLDNJKSHCUDFU-UHFFFAOYSA-N
Molecular Weight 230.219 g/mol
SMILES C=1(C(OC=2C(C1)=CC=CC2)=O)C(=O)OCC=C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.984942