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3-Acetonyl-2-hydroxy-2,4,6-cycloheptatrien-1-one

View entire compound with spectra: 1 FTIR

3-Acetonyl-2-hydroxy-2,4,6-cycloheptatrien-1-one
SpectraBase Compound ID 5LDEMfA2QGI
InChI InChI=1S/C10H10O3/c1-7(11)6-8-4-2-3-5-9(12)10(8)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey UCBXSQLXPWDVKL-UHFFFAOYSA-N
Mol Weight 178.19 g/mol
Molecular Formula C10H10O3
Exact Mass 178.062994 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID demHRTOPTe
Name 3-Acetonyl-2-hydroxy-2,4,6-cycloheptatrien-1-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 178.062994179 u
Formula C10H10O3
InChI InChI=1S/C10H10O3/c1-7(11)6-8-4-2-3-5-9(12)10(8)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey UCBXSQLXPWDVKL-UHFFFAOYSA-N
Molecular Weight 178.187 g/mol
SMILES C1=CC(=C(C(C=C1)=O)O)CC(C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.953021