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Cumarin
SpectraBase Compound ID 2V3RRqFc4oX
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Mol Weight 146.14 g/mol
Molecular Formula C9H6O2
Exact Mass 146.036779 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 5b0kGrJjGw6
Name Coumarin
Acquisition Mode SIMULTANEOUS
CAS Registry Number 91-64-5
ChEBI ID 28794
Comments 100 mM coumarin - vendor: Sigma c4261; Solvent: D-chloroform; Temperature=298 K; NMR Reference: 0.03 %V TMS; Bruker DMX 400MHz (Data collected by Madison Metabolomics Consortium)
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C9H6O2
IUPAC Name chromen-2-one
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
KEGG Compound ID C05851
KEGG Pathways PATH: map00940 Stilbene, coumarine and lignin biosynthesis
PubChem Compound ID 323
SMILES C1=CC=C2C(=C1)C=CC(=O)O2
Source File Reference bmse000077